REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bez_1_C DATA FIRST_RESID 55 DATA SEQUENCE SRGALLLDIS GVIVDKPXXX XXXXXXXXXX XXXXXXXXQE NSLFDIVNTI DATA SEQUENCE RQAKDDRNIT GIVXDLKNFA GGDQPSXQYI GKALKEFRDS GKPVYAVGEN DATA SEQUENCE YSQGQYYLAS FANKIWLSPQ GVVDLHGFAT NGLYYKSLLD KLKVSTHVFR DATA SEQUENCE VGTYKSAVEP FIRDDXSPAA READSRWIGE LWQNYLNTVA ANRQIPAEQV DATA SEQUENCE FPGAQGLLEG LTKTGGDTAK YALENKLVDA LASSAEIEKA LTKEFGWSKT DATA SEQUENCE DKNYRAISYY DYALKTPADT GDSIGVVFAN GAIXDGEETQ GNVGGDTTAA DATA SEQUENCE QIRDARLDPK VKAIVLRVNS PGGSVTASEV IRAELAAARA AGKPVVVSXG DATA SEQUENCE GXAASGGYWI STPANYIVAN PSTLTGSIGI FGVITTVENS LDSIGVHTDG DATA SEQUENCE VSTSPLADVS ITRALPPEAQ LXXQLSIENG YKRFITLVAD ARHSTPEQID DATA SEQUENCE KIAQGHVWTG QDAKANGLVD SLGDFDDAVA KAAELAKVKQ WHLEYYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 S HA 0.000 nan 4.470 nan 0.000 0.327 55 S C 0.000 174.633 174.600 0.054 0.000 1.055 55 S CA 0.000 58.224 58.200 0.041 0.000 1.107 55 S CB 0.000 63.219 63.200 0.032 0.000 0.593 56 R N 0.322 120.868 120.500 0.077 0.000 2.022 56 R HA 0.065 4.405 4.340 -0.000 0.000 0.372 56 R C 0.128 176.497 176.300 0.115 0.000 1.161 56 R CA 1.228 57.390 56.100 0.102 0.000 0.928 56 R CB -1.587 28.772 30.300 0.099 0.000 2.817 56 R HN 2.470 nan 8.270 nan 0.000 0.489 57 G N -0.202 108.675 108.800 0.130 0.000 2.322 57 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 57 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 57 G C -1.119 173.789 174.900 0.012 0.000 1.369 57 G CA -0.255 44.912 45.100 0.111 0.000 0.821 57 G HN 0.693 nan 8.290 nan 0.000 0.536 58 A N -0.656 121.994 122.820 -0.283 0.000 2.483 58 A HA 0.530 4.850 4.320 -0.000 0.000 0.238 58 A C 0.242 177.687 177.584 -0.232 0.000 1.070 58 A CA 0.043 51.812 52.037 -0.446 0.000 0.770 58 A CB 0.601 19.009 19.000 -0.985 0.000 1.008 58 A HN 1.775 nan 8.150 nan 0.000 0.497 59 L N 2.303 123.408 121.223 -0.197 0.000 2.319 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 59 L C -0.387 176.366 176.870 -0.194 0.000 1.099 59 L CA -0.214 54.476 54.840 -0.251 0.000 0.828 59 L CB 0.896 42.727 42.059 -0.381 0.000 1.150 59 L HN 0.602 nan 8.230 nan 0.000 0.442 60 L N 6.700 127.840 121.223 -0.139 0.000 2.272 60 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 60 L C -0.776 176.068 176.870 -0.044 0.000 1.045 60 L CA 0.036 54.835 54.840 -0.069 0.000 0.842 60 L CB 0.457 42.482 42.059 -0.057 0.000 1.224 60 L HN 0.549 nan 8.230 nan 0.000 0.430 61 L N 5.487 126.664 121.223 -0.077 0.000 2.404 61 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 61 L C -0.250 176.592 176.870 -0.047 0.000 1.184 61 L CA -0.349 54.416 54.840 -0.124 0.000 1.013 61 L CB -0.213 41.708 42.059 -0.230 0.000 1.318 61 L HN 0.642 nan 8.230 nan 0.000 0.435 62 D N 2.715 123.143 120.400 0.046 0.000 2.973 62 D HA 0.148 4.788 4.640 -0.000 0.000 0.263 62 D C 0.236 176.681 176.300 0.242 0.000 1.266 62 D CA -0.584 53.498 54.000 0.137 0.000 0.975 62 D CB 0.354 41.259 40.800 0.176 0.000 1.032 62 D HN 0.011 nan 8.370 nan 0.000 0.510 63 I N 0.692 121.302 120.570 0.066 0.000 2.598 63 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 63 I C 0.663 176.945 176.117 0.276 0.000 1.140 63 I CA -0.208 61.152 61.300 0.101 0.000 1.420 63 I CB 0.389 38.262 38.000 -0.212 0.000 1.387 63 I HN 0.105 nan 8.210 nan 0.000 0.553 64 S N 4.164 120.100 115.700 0.393 0.000 2.498 64 S HA 0.768 5.238 4.470 -0.000 0.000 0.324 64 S C 0.340 175.096 174.600 0.259 0.000 1.071 64 S CA 0.319 58.679 58.200 0.266 0.000 1.113 64 S CB 0.863 64.140 63.200 0.129 0.000 0.976 64 S HN 1.142 nan 8.310 nan 0.000 0.462 65 G N 2.306 111.253 108.800 0.246 0.000 2.341 65 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.196 65 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.196 65 G C -0.514 174.487 174.900 0.168 0.000 1.231 65 G CA -0.309 44.893 45.100 0.170 0.000 1.155 65 G HN 1.538 nan 8.290 nan 0.000 0.529 66 V N -1.002 118.984 119.914 0.121 0.000 2.966 66 V HA 0.851 4.971 4.120 -0.000 0.000 0.317 66 V C 0.570 176.769 176.094 0.175 0.000 1.070 66 V CA -1.340 61.013 62.300 0.088 0.000 1.008 66 V CB 1.611 33.450 31.823 0.027 0.000 1.070 66 V HN 0.923 nan 8.190 nan 0.000 0.457 67 I N 3.432 124.111 120.570 0.182 0.000 2.359 67 I HA 0.657 4.827 4.170 -0.000 0.000 0.294 67 I C 0.022 176.177 176.117 0.063 0.000 0.987 67 I CA -0.284 61.094 61.300 0.130 0.000 1.225 67 I CB 1.131 39.223 38.000 0.154 0.000 1.366 67 I HN 0.815 nan 8.210 nan 0.000 0.466 68 V N 2.078 122.014 119.914 0.036 0.000 3.114 68 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 68 V C 0.460 176.564 176.094 0.017 0.000 1.168 68 V CA -0.745 61.568 62.300 0.021 0.000 1.015 68 V CB 2.189 34.021 31.823 0.014 0.000 1.050 68 V HN 0.552 nan 8.190 nan 0.000 0.433 69 D N 0.606 121.031 120.400 0.042 0.000 2.123 69 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 69 D C 0.978 177.182 176.300 -0.159 0.000 0.992 69 D CA 1.805 55.874 54.000 0.115 0.000 0.833 69 D CB 0.288 41.206 40.800 0.197 0.000 0.954 69 D HN 0.652 nan 8.370 nan 0.000 0.455 70 K N -0.557 119.705 120.400 -0.230 0.000 2.727 70 K HA 0.397 4.717 4.320 -0.000 0.000 0.299 70 K C -2.228 174.292 176.600 -0.134 0.000 0.996 70 K CA -1.119 54.982 56.287 -0.310 0.000 1.212 70 K CB 0.791 33.178 32.500 -0.189 0.000 1.529 70 K HN -0.036 nan 8.250 nan 0.000 0.646 94 E N 1.854 122.113 120.200 0.097 0.000 2.156 94 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 94 E C -1.064 175.614 176.600 0.130 0.000 0.965 94 E CA -0.574 55.882 56.400 0.094 0.000 0.789 94 E CB 1.235 30.969 29.700 0.057 0.000 1.098 94 E HN 0.266 nan 8.360 nan 0.000 0.397 95 N N 1.387 120.164 118.700 0.128 0.000 2.314 95 N HA 0.095 4.835 4.740 -0.000 0.000 0.304 95 N C -0.827 174.729 175.510 0.077 0.000 1.073 95 N CA -0.483 52.648 53.050 0.134 0.000 0.822 95 N CB 2.069 40.632 38.487 0.127 0.000 1.280 95 N HN 0.226 nan 8.380 nan 0.000 0.489 96 S N 1.775 117.533 115.700 0.097 0.000 2.465 96 S HA 0.017 4.487 4.470 -0.000 0.000 0.280 96 S C 1.474 176.080 174.600 0.011 0.000 1.232 96 S CA -0.624 57.628 58.200 0.087 0.000 1.066 96 S CB -0.010 63.276 63.200 0.143 0.000 0.929 96 S HN 0.490 nan 8.310 nan 0.000 0.494 97 L N 7.009 128.176 121.223 -0.093 0.000 2.021 97 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 97 L C 1.484 178.112 176.870 -0.404 0.000 1.074 97 L CA 2.228 56.867 54.840 -0.335 0.000 0.760 97 L CB -1.110 40.599 42.059 -0.583 0.000 0.889 97 L HN 0.817 nan 8.230 nan 0.000 0.433 98 F N -0.522 119.463 119.950 0.058 0.000 2.259 98 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 98 F C 2.408 178.266 175.800 0.097 0.000 1.088 98 F CA 1.166 59.223 58.000 0.094 0.000 1.358 98 F CB -0.740 38.295 39.000 0.058 0.000 1.040 98 F HN 0.161 nan 8.300 nan 0.000 0.505 99 D N 0.556 121.085 120.400 0.215 0.000 2.123 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 99 D C 2.436 178.849 176.300 0.188 0.000 0.976 99 D CA 1.151 55.282 54.000 0.219 0.000 0.831 99 D CB -0.238 40.709 40.800 0.245 0.000 0.974 99 D HN 0.238 nan 8.370 nan 0.000 0.469 100 I N 0.745 121.318 120.570 0.006 0.000 2.127 100 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 100 I C 2.568 178.583 176.117 -0.170 0.000 1.075 100 I CA 0.783 61.945 61.300 -0.229 0.000 1.334 100 I CB -0.384 37.354 38.000 -0.437 0.000 1.040 100 I HN -0.124 nan 8.210 nan 0.000 0.405 101 V N 1.378 121.174 119.914 -0.198 0.000 2.220 101 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 101 V C 2.194 178.249 176.094 -0.065 0.000 1.049 101 V CA 2.290 64.446 62.300 -0.240 0.000 1.003 101 V CB -0.907 30.644 31.823 -0.454 0.000 0.634 101 V HN 0.461 nan 8.190 nan 0.000 0.444 102 N N -0.031 118.706 118.700 0.062 0.000 2.205 102 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 102 N C 1.817 177.404 175.510 0.128 0.000 1.015 102 N CA 1.918 55.048 53.050 0.133 0.000 0.862 102 N CB -0.654 37.956 38.487 0.205 0.000 0.986 102 N HN 0.520 nan 8.380 nan 0.000 0.429 103 T N 1.866 116.498 114.554 0.131 0.000 2.668 103 T HA 0.036 4.386 4.350 -0.000 0.000 0.262 103 T C 2.167 176.896 174.700 0.050 0.000 1.045 103 T CA 0.624 62.824 62.100 0.166 0.000 1.152 103 T CB -0.289 68.734 68.868 0.259 0.000 0.864 103 T HN 0.121 nan 8.240 nan 0.000 0.419 104 I N 0.920 121.451 120.570 -0.065 0.000 2.113 104 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 104 I C 2.797 178.932 176.117 0.029 0.000 1.057 104 I CA 1.647 62.858 61.300 -0.149 0.000 1.314 104 I CB -0.370 37.489 38.000 -0.235 0.000 1.022 104 I HN 0.147 nan 8.210 nan 0.000 0.408 105 R N -0.067 120.466 120.500 0.055 0.000 2.091 105 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 105 R C 2.345 178.734 176.300 0.148 0.000 1.136 105 R CA 1.731 57.898 56.100 0.111 0.000 0.959 105 R CB -0.381 29.974 30.300 0.091 0.000 0.856 105 R HN 0.511 nan 8.270 nan 0.000 0.437 106 Q N 0.211 120.106 119.800 0.158 0.000 2.119 106 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 106 Q C 2.004 178.139 176.000 0.224 0.000 0.972 106 Q CA 1.429 57.346 55.803 0.191 0.000 0.847 106 Q CB -0.040 28.840 28.738 0.237 0.000 0.903 106 Q HN 0.370 nan 8.270 nan 0.000 0.433 107 A N 1.388 124.322 122.820 0.191 0.000 1.978 107 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 107 A C 1.997 179.806 177.584 0.375 0.000 1.170 107 A CA 1.759 53.914 52.037 0.197 0.000 0.636 107 A CB -0.571 18.410 19.000 -0.031 0.000 0.810 107 A HN 0.437 nan 8.150 nan 0.000 0.448 108 K N -0.383 120.244 120.400 0.379 0.000 2.063 108 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 108 K C 0.508 177.126 176.600 0.029 0.000 1.048 108 K CA 1.894 58.274 56.287 0.155 0.000 0.928 108 K CB -0.109 32.492 32.500 0.167 0.000 0.713 108 K HN 0.426 nan 8.250 nan 0.000 0.442 109 D N 0.416 120.866 120.400 0.083 0.000 2.369 109 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 109 D C -0.351 175.993 176.300 0.074 0.000 1.077 109 D CA 0.156 54.189 54.000 0.055 0.000 0.842 109 D CB 0.127 40.961 40.800 0.056 0.000 0.947 109 D HN 0.230 nan 8.370 nan 0.000 0.509 110 D N 1.971 122.442 120.400 0.118 0.000 2.325 110 D HA -0.011 4.629 4.640 -0.000 0.000 0.251 110 D C 1.680 178.045 176.300 0.108 0.000 1.196 110 D CA -0.227 53.854 54.000 0.136 0.000 0.866 110 D CB 0.998 41.936 40.800 0.230 0.000 1.101 110 D HN 0.061 nan 8.370 nan 0.000 0.476 111 R N 3.828 124.377 120.500 0.081 0.000 2.152 111 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 111 R C 0.323 176.674 176.300 0.085 0.000 1.117 111 R CA 0.847 56.987 56.100 0.066 0.000 0.981 111 R CB -0.219 30.111 30.300 0.050 0.000 0.870 111 R HN 0.324 nan 8.270 nan 0.000 0.451 112 N N 0.631 119.393 118.700 0.104 0.000 2.467 112 N HA 0.051 4.791 4.740 -0.000 0.000 0.184 112 N C -0.102 175.492 175.510 0.140 0.000 1.106 112 N CA 0.404 53.522 53.050 0.113 0.000 0.892 112 N CB 0.295 38.844 38.487 0.104 0.000 0.969 112 N HN 0.182 nan 8.380 nan 0.000 0.454 113 I N 0.926 121.590 120.570 0.157 0.000 2.339 113 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 113 I C 1.027 177.265 176.117 0.201 0.000 0.994 113 I CA -0.110 61.291 61.300 0.169 0.000 1.191 113 I CB 1.665 39.754 38.000 0.148 0.000 1.343 113 I HN -0.052 nan 8.210 nan 0.000 0.458 114 T N 1.222 115.932 114.554 0.260 0.000 3.085 114 T HA 0.651 5.001 4.350 -0.000 0.000 0.264 114 T C 0.462 175.443 174.700 0.468 0.000 1.019 114 T CA -0.085 62.197 62.100 0.303 0.000 0.910 114 T CB 0.001 69.062 68.868 0.321 0.000 1.059 114 T HN 0.764 nan 8.240 nan 0.000 0.542 115 G N 0.410 109.544 108.800 0.557 0.000 2.328 115 G HA2 0.503 4.463 3.960 -0.000 0.000 0.295 115 G HA3 0.503 4.463 3.960 -0.000 0.000 0.295 115 G C -2.198 172.945 174.900 0.404 0.000 1.413 115 G CA -1.016 44.509 45.100 0.708 0.000 0.817 115 G HN 0.291 nan 8.290 nan 0.000 0.546 116 I N 0.234 120.987 120.570 0.304 0.000 2.509 116 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 116 I C -0.029 176.189 176.117 0.169 0.000 1.020 116 I CA -1.005 60.285 61.300 -0.016 0.000 1.088 116 I CB 2.182 39.979 38.000 -0.338 0.000 1.267 116 I HN 0.347 nan 8.210 nan 0.000 0.430 120 L N 3.129 124.435 121.223 0.139 0.000 2.653 120 L HA 0.131 4.471 4.340 -0.000 0.000 0.231 120 L C 2.441 179.449 176.870 0.230 0.000 1.153 120 L CA -0.144 54.811 54.840 0.192 0.000 0.933 120 L CB 0.002 42.230 42.059 0.282 0.000 1.175 120 L HN 0.302 nan 8.230 nan 0.000 0.473 121 K N -0.047 120.433 120.400 0.134 0.000 2.152 121 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 121 K C 0.544 177.223 176.600 0.132 0.000 1.048 121 K CA 1.672 58.018 56.287 0.099 0.000 0.933 121 K CB -0.289 32.240 32.500 0.047 0.000 0.721 121 K HN 0.373 nan 8.250 nan 0.000 0.447 122 N N 0.215 119.011 118.700 0.159 0.000 2.451 122 N HA 0.109 4.849 4.740 -0.000 0.000 0.264 122 N C -1.461 174.188 175.510 0.232 0.000 1.167 122 N CA -0.537 52.604 53.050 0.152 0.000 0.898 122 N CB 0.209 38.766 38.487 0.117 0.000 1.176 122 N HN 0.107 nan 8.380 nan 0.000 0.507 123 F N 0.922 120.923 119.950 0.085 0.000 2.402 123 F HA 0.552 5.079 4.527 -0.000 0.000 0.355 123 F C 0.644 176.502 175.800 0.096 0.000 1.123 123 F CA -1.175 56.881 58.000 0.093 0.000 1.021 123 F CB 0.932 39.994 39.000 0.103 0.000 1.160 123 F HN -0.029 nan 8.300 nan 0.000 0.451 124 A N 4.127 126.728 122.820 -0.365 0.000 2.178 124 A HA 0.613 4.933 4.320 -0.000 0.000 0.211 124 A C 1.082 178.335 177.584 -0.552 0.000 1.157 124 A CA 0.666 52.497 52.037 -0.344 0.000 0.780 124 A CB -0.999 17.921 19.000 -0.133 0.000 0.828 124 A HN 1.691 nan 8.150 nan 0.000 0.476 125 G N -3.127 104.992 108.800 -1.134 0.000 2.371 125 G HA2 0.513 4.473 3.960 -0.000 0.000 0.663 125 G HA3 0.513 4.473 3.960 -0.000 0.000 0.663 125 G C -0.239 174.504 174.900 -0.260 0.000 1.311 125 G CA -0.376 44.261 45.100 -0.771 0.000 0.985 125 G HN 1.580 nan 8.290 nan 0.000 0.566 126 G N -0.960 107.824 108.800 -0.027 0.000 2.660 126 G HA2 0.756 4.716 3.960 -0.000 0.000 0.290 126 G HA3 0.756 4.716 3.960 -0.000 0.000 0.290 126 G C -0.789 174.123 174.900 0.022 0.000 1.432 126 G CA 0.469 45.602 45.100 0.056 0.000 0.807 126 G HN 1.518 nan 8.290 nan 0.000 0.485 127 D N -0.551 119.857 120.400 0.014 0.000 2.443 127 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 127 D C 1.330 177.628 176.300 -0.003 0.000 1.136 127 D CA -0.252 53.745 54.000 -0.005 0.000 0.879 127 D CB 1.388 42.189 40.800 0.000 0.000 1.195 127 D HN 0.531 nan 8.370 nan 0.000 0.443 128 Q N 1.675 121.457 119.800 -0.029 0.000 2.096 128 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 128 Q C -0.716 175.301 176.000 0.028 0.000 0.993 128 Q CA 1.808 57.575 55.803 -0.060 0.000 0.862 128 Q CB -0.778 27.971 28.738 0.018 0.000 0.915 128 Q HN 0.514 nan 8.270 nan 0.000 0.416 129 P HA -0.070 nan 4.420 nan 0.000 0.216 129 P C 0.192 177.558 177.300 0.110 0.000 1.150 129 P CA 0.979 64.138 63.100 0.098 0.000 0.837 129 P CB 0.059 31.805 31.700 0.076 0.000 0.786 133 Y N 2.104 122.397 120.300 -0.011 0.000 2.145 133 Y HA -0.096 4.454 4.550 -0.000 0.000 0.286 133 Y C 1.802 177.617 175.900 -0.141 0.000 1.145 133 Y CA 2.190 60.262 58.100 -0.047 0.000 1.148 133 Y CB -0.339 38.097 38.460 -0.040 0.000 0.981 133 Y HN 0.254 nan 8.280 nan 0.000 0.507 134 I N -0.301 120.127 120.570 -0.237 0.000 2.194 134 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 134 I C 2.625 178.430 176.117 -0.520 0.000 1.093 134 I CA 1.572 62.633 61.300 -0.399 0.000 1.355 134 I CB -1.089 36.727 38.000 -0.307 0.000 1.046 134 I HN 0.359 nan 8.210 nan 0.000 0.413 135 G N 0.825 109.182 108.800 -0.737 0.000 2.418 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 135 G C 1.679 176.140 174.900 -0.732 0.000 1.158 135 G CA 0.923 45.087 45.100 -1.561 0.000 0.771 135 G HN 0.347 nan 8.290 nan 0.000 0.545 136 K N 0.631 120.840 120.400 -0.318 0.000 2.044 136 K HA -0.033 4.287 4.320 -0.000 0.000 0.210 136 K C 2.695 179.233 176.600 -0.104 0.000 1.049 136 K CA 1.557 57.800 56.287 -0.074 0.000 0.927 136 K CB -0.358 32.175 32.500 0.054 0.000 0.713 136 K HN 0.208 nan 8.250 nan 0.000 0.443 137 A N 0.622 123.311 122.820 -0.218 0.000 1.969 137 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 137 A C 1.955 179.482 177.584 -0.095 0.000 1.169 137 A CA 0.931 52.869 52.037 -0.164 0.000 0.635 137 A CB -0.381 18.460 19.000 -0.266 0.000 0.810 137 A HN 0.278 nan 8.150 nan 0.000 0.445 138 L N -0.029 121.087 121.223 -0.178 0.000 2.056 138 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 138 L C 2.288 179.200 176.870 0.069 0.000 1.078 138 L CA 1.801 56.580 54.840 -0.102 0.000 0.749 138 L CB -0.929 41.008 42.059 -0.203 0.000 0.901 138 L HN 0.362 nan 8.230 nan 0.000 0.433 139 K N -0.364 120.078 120.400 0.071 0.000 2.032 139 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 139 K C 1.936 178.593 176.600 0.096 0.000 1.048 139 K CA 1.670 58.027 56.287 0.116 0.000 0.927 139 K CB -0.145 32.443 32.500 0.146 0.000 0.712 139 K HN 0.365 nan 8.250 nan 0.000 0.441 140 E N -0.224 120.026 120.200 0.083 0.000 2.160 140 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 140 E C 1.721 178.377 176.600 0.093 0.000 0.991 140 E CA 1.101 57.545 56.400 0.074 0.000 0.810 140 E CB -0.115 29.625 29.700 0.067 0.000 0.742 140 E HN 0.249 nan 8.360 nan 0.000 0.466 141 F N 1.167 121.100 119.950 -0.027 0.000 2.118 141 F HA -0.054 4.473 4.527 0.000 0.000 0.293 141 F C 2.322 178.110 175.800 -0.021 0.000 1.102 141 F CA 1.215 59.200 58.000 -0.026 0.000 1.247 141 F CB 0.038 39.012 39.000 -0.044 0.000 1.017 141 F HN -0.243 nan 8.300 nan 0.000 0.475 142 R N 0.353 120.975 120.500 0.202 0.000 2.113 142 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 142 R C 1.761 178.039 176.300 -0.036 0.000 1.142 142 R CA 2.030 58.168 56.100 0.064 0.000 0.953 142 R CB -0.667 29.672 30.300 0.064 0.000 0.860 142 R HN 0.306 nan 8.270 nan 0.000 0.438 143 D N -0.467 119.922 120.400 -0.018 0.000 2.264 143 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 143 D C 1.683 177.946 176.300 -0.062 0.000 0.966 143 D CA 1.395 55.378 54.000 -0.029 0.000 0.864 143 D CB -0.114 40.683 40.800 -0.005 0.000 0.933 143 D HN 0.269 nan 8.370 nan 0.000 0.499 144 S N -1.152 114.480 115.700 -0.113 0.000 2.607 144 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 144 S C 1.745 176.254 174.600 -0.152 0.000 0.969 144 S CA 0.667 58.781 58.200 -0.143 0.000 0.927 144 S CB 0.220 63.296 63.200 -0.206 0.000 0.772 144 S HN 0.293 nan 8.310 nan 0.000 0.533 145 G N 0.873 109.589 108.800 -0.140 0.000 2.175 145 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 145 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 145 G C -0.096 174.725 174.900 -0.132 0.000 0.982 145 G CA -0.048 44.985 45.100 -0.112 0.000 0.641 145 G HN 0.570 nan 8.290 nan 0.000 0.527 146 K N 1.938 122.189 120.400 -0.247 0.000 2.276 146 K HA 0.434 4.754 4.320 -0.000 0.000 0.283 146 K C -2.329 174.256 176.600 -0.025 0.000 1.044 146 K CA -1.606 54.556 56.287 -0.209 0.000 0.944 146 K CB 1.543 33.708 32.500 -0.559 0.000 1.012 146 K HN 0.117 nan 8.250 nan 0.000 0.472 147 P HA 0.073 nan 4.420 nan 0.000 0.271 147 P C -0.669 176.655 177.300 0.039 0.000 1.218 147 P CA -0.343 62.723 63.100 -0.057 0.000 0.780 147 P CB 0.766 32.360 31.700 -0.177 0.000 0.901 148 V N 3.756 123.571 119.914 -0.164 0.000 2.483 148 V HA 0.324 4.444 4.120 -0.000 0.000 0.297 148 V C -0.783 175.192 176.094 -0.198 0.000 1.027 148 V CA -0.416 61.844 62.300 -0.065 0.000 0.855 148 V CB 0.942 32.777 31.823 0.020 0.000 0.995 148 V HN 0.387 nan 8.190 nan 0.000 0.424 149 Y N 2.423 122.856 120.300 0.223 0.000 2.393 149 Y HA 0.784 5.334 4.550 -0.000 0.000 0.341 149 Y C 0.396 176.446 175.900 0.251 0.000 0.988 149 Y CA -0.757 57.508 58.100 0.275 0.000 1.078 149 Y CB 2.093 40.838 38.460 0.474 0.000 1.203 149 Y HN 0.681 nan 8.280 nan 0.000 0.453 150 A N 2.690 125.764 122.820 0.424 0.000 2.303 150 A HA 0.791 5.111 4.320 -0.000 0.000 0.320 150 A C -0.921 176.993 177.584 0.550 0.000 1.192 150 A CA -0.674 51.605 52.037 0.403 0.000 0.821 150 A CB 0.450 19.625 19.000 0.291 0.000 1.188 150 A HN 0.797 nan 8.150 nan 0.000 0.492 151 V N 0.212 120.401 119.914 0.458 0.000 2.735 151 V HA 1.040 5.160 4.120 -0.000 0.000 0.310 151 V C -0.067 176.148 176.094 0.201 0.000 1.061 151 V CA 0.161 62.681 62.300 0.366 0.000 0.913 151 V CB 1.292 33.222 31.823 0.177 0.000 1.005 151 V HN 1.923 nan 8.190 nan 0.000 0.428 152 G N 2.569 111.416 108.800 0.079 0.000 2.519 152 G HA2 0.476 4.436 3.960 -0.000 0.000 0.292 152 G HA3 0.476 4.436 3.960 -0.000 0.000 0.292 152 G C -0.322 174.503 174.900 -0.125 0.000 1.507 152 G CA -0.218 44.776 45.100 -0.177 0.000 0.806 152 G HN 0.614 nan 8.290 nan 0.000 0.523 153 E N 0.182 120.322 120.200 -0.100 0.000 2.047 153 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 153 E C 0.790 177.361 176.600 -0.049 0.000 0.987 153 E CA 1.134 57.512 56.400 -0.037 0.000 0.799 153 E CB 0.066 29.758 29.700 -0.014 0.000 0.752 153 E HN 0.550 nan 8.360 nan 0.000 0.449 154 N N -0.907 117.711 118.700 -0.137 0.000 2.697 154 N HA 0.299 5.039 4.740 -0.000 0.000 0.272 154 N C -1.182 174.156 175.510 -0.286 0.000 1.381 154 N CA -0.503 52.495 53.050 -0.087 0.000 0.797 154 N CB 1.455 39.955 38.487 0.022 0.000 1.523 154 N HN -0.106 nan 8.380 nan 0.000 0.518 155 Y N 0.547 120.946 120.300 0.164 0.000 2.338 155 Y HA 0.215 4.765 4.550 0.000 0.000 0.333 155 Y C 0.859 176.886 175.900 0.212 0.000 0.968 155 Y CA -0.726 57.510 58.100 0.225 0.000 1.123 155 Y CB 1.513 40.150 38.460 0.296 0.000 1.165 155 Y HN 0.499 nan 8.280 nan 0.000 0.452 156 S N 1.328 117.233 115.700 0.343 0.000 2.606 156 S HA -0.007 4.463 4.470 -0.000 0.000 0.257 156 S C 1.238 176.081 174.600 0.405 0.000 1.327 156 S CA -0.215 58.173 58.200 0.312 0.000 0.984 156 S CB 1.099 64.443 63.200 0.240 0.000 0.941 156 S HN 0.899 nan 8.310 nan 0.000 0.576 157 Q N 1.123 121.142 119.800 0.365 0.000 2.050 157 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 157 Q C 2.236 178.560 176.000 0.541 0.000 0.980 157 Q CA 1.829 57.862 55.803 0.385 0.000 0.840 157 Q CB -1.258 27.543 28.738 0.105 0.000 0.898 157 Q HN 0.985 nan 8.270 nan 0.000 0.424 158 G N 0.311 109.356 108.800 0.408 0.000 2.553 158 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 158 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 158 G C 1.225 176.462 174.900 0.562 0.000 1.195 158 G CA 1.184 46.523 45.100 0.398 0.000 0.779 158 G HN 0.448 nan 8.290 nan 0.000 0.577 159 Q N -1.134 119.000 119.800 0.557 0.000 2.084 159 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 159 Q C 2.310 178.692 176.000 0.636 0.000 0.978 159 Q CA 1.479 57.696 55.803 0.689 0.000 0.844 159 Q CB -0.310 28.807 28.738 0.633 0.000 0.898 159 Q HN 0.623 nan 8.270 nan 0.000 0.426 160 Y N -0.044 120.534 120.300 0.463 0.000 2.242 160 Y HA -0.298 4.252 4.550 -0.000 0.000 0.291 160 Y C 2.026 178.034 175.900 0.179 0.000 1.137 160 Y CA 1.290 59.526 58.100 0.227 0.000 1.181 160 Y CB -0.458 38.143 38.460 0.235 0.000 0.989 160 Y HN 0.167 nan 8.280 nan 0.000 0.527 161 Y N 0.068 120.449 120.300 0.135 0.000 2.081 161 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 161 Y C 2.311 178.235 175.900 0.040 0.000 1.163 161 Y CA 2.332 60.392 58.100 -0.067 0.000 1.135 161 Y CB -0.668 37.868 38.460 0.127 0.000 0.970 161 Y HN 0.170 nan 8.280 nan 0.000 0.498 162 L N -0.671 120.750 121.223 0.330 0.000 2.056 162 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 162 L C 2.727 179.643 176.870 0.077 0.000 1.078 162 L CA 1.121 56.077 54.840 0.193 0.000 0.749 162 L CB -0.878 41.254 42.059 0.122 0.000 0.901 162 L HN 0.415 nan 8.230 nan 0.000 0.433 163 A N -0.018 122.820 122.820 0.030 0.000 1.940 163 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 163 A C 2.427 179.873 177.584 -0.230 0.000 1.176 163 A CA 1.969 53.972 52.037 -0.057 0.000 0.631 163 A CB -0.707 18.227 19.000 -0.109 0.000 0.814 163 A HN 0.569 nan 8.150 nan 0.000 0.446 164 S N -1.327 114.080 115.700 -0.488 0.000 2.469 164 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 164 S C 1.287 175.600 174.600 -0.478 0.000 0.998 164 S CA 1.014 58.829 58.200 -0.642 0.000 0.957 164 S CB -0.767 61.871 63.200 -0.937 0.000 0.764 164 S HN 0.403 nan 8.310 nan 0.000 0.514 165 F N 2.234 121.977 119.950 -0.345 0.000 2.811 165 F HA 0.474 5.001 4.527 -0.000 0.000 0.301 165 F C 1.436 177.128 175.800 -0.179 0.000 1.151 165 F CA 0.016 57.865 58.000 -0.252 0.000 1.412 165 F CB -0.285 38.577 39.000 -0.230 0.000 1.113 165 F HN 0.275 nan 8.300 nan 0.000 0.579 166 A N 0.073 122.871 122.820 -0.036 0.000 2.316 166 A HA 0.216 4.536 4.320 -0.000 0.000 0.284 166 A C 1.293 178.820 177.584 -0.095 0.000 1.115 166 A CA -0.543 51.471 52.037 -0.038 0.000 0.812 166 A CB 0.341 19.342 19.000 0.001 0.000 1.064 166 A HN 0.235 nan 8.150 nan 0.000 0.489 167 N N 0.320 118.949 118.700 -0.118 0.000 2.060 167 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 167 N C 0.336 175.755 175.510 -0.152 0.000 1.028 167 N CA 1.499 54.458 53.050 -0.153 0.000 0.861 167 N CB 0.032 38.378 38.487 -0.235 0.000 1.029 167 N HN 0.645 nan 8.380 nan 0.000 0.428 168 K N 0.464 120.782 120.400 -0.138 0.000 2.553 168 K HA 0.380 4.700 4.320 -0.000 0.000 0.250 168 K C -1.708 174.862 176.600 -0.051 0.000 0.953 168 K CA -0.311 55.890 56.287 -0.143 0.000 0.800 168 K CB 1.367 33.769 32.500 -0.163 0.000 1.243 168 K HN -0.107 nan 8.250 nan 0.000 0.435 169 I N 3.700 124.212 120.570 -0.097 0.000 2.382 169 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 169 I C -0.349 175.811 176.117 0.073 0.000 1.007 169 I CA -0.829 60.501 61.300 0.050 0.000 1.142 169 I CB 1.049 39.043 38.000 -0.011 0.000 1.289 169 I HN 0.367 nan 8.210 nan 0.000 0.453 170 W N 7.149 128.581 121.300 0.220 0.000 2.351 170 W HA 0.467 5.127 4.660 0.000 0.000 0.311 170 W C -0.682 176.006 176.519 0.282 0.000 1.168 170 W CA -0.542 56.922 57.345 0.198 0.000 1.200 170 W CB 1.746 31.294 29.460 0.146 0.000 1.221 170 W HN 0.233 nan 8.180 nan 0.000 0.519 171 L N 3.576 125.067 121.223 0.447 0.000 2.386 171 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 171 L C 0.421 177.439 176.870 0.247 0.000 0.993 171 L CA -0.245 54.819 54.840 0.373 0.000 0.819 171 L CB 1.824 44.097 42.059 0.356 0.000 1.294 171 L HN 0.334 nan 8.230 nan 0.000 0.414 172 S N 4.738 120.541 115.700 0.172 0.000 2.554 172 S HA 0.120 4.590 4.470 -0.000 0.000 0.290 172 S C -1.670 172.999 174.600 0.115 0.000 1.309 172 S CA -0.067 58.203 58.200 0.118 0.000 1.047 172 S CB 0.431 63.677 63.200 0.076 0.000 0.828 172 S HN 0.671 nan 8.310 nan 0.000 0.509 173 P HA 0.040 nan 4.420 nan 0.000 0.230 173 P C 0.559 177.904 177.300 0.075 0.000 1.158 173 P CA 0.839 63.991 63.100 0.085 0.000 0.769 173 P CB 0.108 31.850 31.700 0.070 0.000 0.807 174 Q N -1.176 118.666 119.800 0.071 0.000 2.118 174 Q HA 0.255 4.595 4.340 -0.000 0.000 0.219 174 Q C 0.849 176.890 176.000 0.068 0.000 0.794 174 Q CA -0.060 55.780 55.803 0.062 0.000 1.035 174 Q CB 1.046 29.812 28.738 0.048 0.000 1.177 174 Q HN 0.115 nan 8.270 nan 0.000 0.478 175 G N 0.218 109.068 108.800 0.084 0.000 2.580 175 G HA2 0.388 4.348 3.960 -0.000 0.000 0.278 175 G HA3 0.388 4.348 3.960 -0.000 0.000 0.278 175 G C -0.819 174.147 174.900 0.111 0.000 1.212 175 G CA -0.215 44.939 45.100 0.090 0.000 0.939 175 G HN 0.061 nan 8.290 nan 0.000 0.513 176 V N -0.212 119.771 119.914 0.115 0.000 2.680 176 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 176 V C -0.497 175.699 176.094 0.169 0.000 1.052 176 V CA -0.698 61.678 62.300 0.126 0.000 0.908 176 V CB 2.136 34.016 31.823 0.095 0.000 1.001 176 V HN 0.501 nan 8.190 nan 0.000 0.431 177 V N 5.206 125.203 119.914 0.139 0.000 2.348 177 V HA 0.332 4.452 4.120 -0.000 0.000 0.270 177 V C -0.176 175.975 176.094 0.095 0.000 1.037 177 V CA -0.399 61.937 62.300 0.059 0.000 0.872 177 V CB 1.180 32.870 31.823 -0.221 0.000 1.002 177 V HN 0.944 nan 8.190 nan 0.000 0.464 178 D N 5.207 125.705 120.400 0.163 0.000 2.500 178 D HA 0.376 5.016 4.640 -0.000 0.000 0.219 178 D C -0.730 175.738 176.300 0.280 0.000 1.137 178 D CA -0.194 53.941 54.000 0.225 0.000 0.946 178 D CB 0.450 41.385 40.800 0.225 0.000 1.022 178 D HN 0.223 nan 8.370 nan 0.000 0.518 179 L N 3.567 124.931 121.223 0.235 0.000 2.296 179 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 179 L C 0.372 177.299 176.870 0.095 0.000 1.023 179 L CA -0.346 54.575 54.840 0.136 0.000 0.812 179 L CB 1.398 43.641 42.059 0.308 0.000 1.223 179 L HN 0.554 nan 8.230 nan 0.000 0.421 180 H N 0.556 119.486 119.070 -0.233 0.000 3.881 180 H HA 0.626 5.182 4.556 0.000 0.000 0.266 180 H C 0.430 175.306 175.328 -0.754 0.000 1.153 180 H CA -0.184 55.683 56.048 -0.301 0.000 1.181 180 H CB 0.155 29.842 29.762 -0.126 0.000 1.555 180 H HN 0.735 nan 8.280 nan 0.000 0.800 181 G N 0.285 108.155 108.800 -1.551 0.000 2.566 181 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.599 181 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.599 181 G C -1.350 172.766 174.900 -1.307 0.000 1.292 181 G CA -0.627 43.118 45.100 -2.257 0.000 0.922 181 G HN 0.148 nan 8.290 nan 0.000 0.514 182 F N 0.616 119.895 119.950 -1.119 0.000 2.492 182 F HA 0.891 5.418 4.527 -0.000 0.000 0.327 182 F C 0.866 176.449 175.800 -0.361 0.000 1.079 182 F CA -0.770 56.925 58.000 -0.509 0.000 0.967 182 F CB 1.999 40.824 39.000 -0.292 0.000 1.169 182 F HN 1.321 nan 8.300 nan 0.000 0.472 183 A N 1.162 123.977 122.820 -0.008 0.000 2.520 183 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 183 A C -0.940 176.615 177.584 -0.048 0.000 1.051 183 A CA -0.596 51.401 52.037 -0.066 0.000 0.690 183 A CB 1.615 20.578 19.000 -0.062 0.000 1.281 183 A HN 0.592 nan 8.150 nan 0.000 0.402 184 T N 1.966 116.481 114.554 -0.064 0.000 2.867 184 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 184 T C -0.516 174.181 174.700 -0.004 0.000 1.000 184 T CA -0.487 61.610 62.100 -0.005 0.000 1.042 184 T CB 0.233 69.095 68.868 -0.010 0.000 0.973 184 T HN 0.739 nan 8.240 nan 0.000 0.465 185 N N 2.475 121.186 118.700 0.018 0.000 2.455 185 N HA 0.481 5.221 4.740 -0.000 0.000 0.285 185 N C -1.072 174.453 175.510 0.025 0.000 1.080 185 N CA -0.548 52.514 53.050 0.019 0.000 0.932 185 N CB 1.887 40.369 38.487 -0.007 0.000 1.610 185 N HN 0.766 nan 8.380 nan 0.000 0.493 186 G N 2.038 110.878 108.800 0.066 0.000 2.605 186 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 186 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 186 G C -0.953 173.938 174.900 -0.014 0.000 1.304 186 G CA -0.627 44.464 45.100 -0.015 0.000 0.941 186 G HN 0.447 nan 8.290 nan 0.000 0.475 187 L N 0.032 121.113 121.223 -0.237 0.000 2.375 187 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 187 L C -1.019 175.427 176.870 -0.707 0.000 1.107 187 L CA -0.695 53.915 54.840 -0.384 0.000 0.806 187 L CB 1.138 42.879 42.059 -0.529 0.000 1.146 187 L HN 0.433 nan 8.230 nan 0.000 0.447 188 Y N 1.341 121.257 120.300 -0.641 0.000 2.346 188 Y HA 0.287 4.837 4.550 -0.000 0.000 0.332 188 Y C -0.398 175.187 175.900 -0.525 0.000 0.985 188 Y CA -0.693 57.104 58.100 -0.506 0.000 1.112 188 Y CB 1.173 39.481 38.460 -0.254 0.000 1.170 188 Y HN 0.352 nan 8.280 nan 0.000 0.447 189 Y N 0.599 120.860 120.300 -0.063 0.000 2.481 189 Y HA 0.194 4.744 4.550 -0.000 0.000 0.247 189 Y C 2.004 177.887 175.900 -0.028 0.000 1.151 189 Y CA -0.516 57.542 58.100 -0.069 0.000 1.238 189 Y CB 0.343 38.714 38.460 -0.148 0.000 1.179 189 Y HN 0.555 nan 8.280 nan 0.000 0.524 190 K N 0.684 121.162 120.400 0.130 0.000 2.052 190 K HA -0.244 4.076 4.320 -0.000 0.000 0.215 190 K C 1.859 178.502 176.600 0.073 0.000 1.053 190 K CA 2.224 58.570 56.287 0.098 0.000 0.934 190 K CB -0.184 32.356 32.500 0.066 0.000 0.717 190 K HN 0.246 nan 8.250 nan 0.000 0.450 191 S N 1.157 116.890 115.700 0.055 0.000 2.368 191 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 191 S C 1.782 176.410 174.600 0.047 0.000 1.030 191 S CA 1.285 59.507 58.200 0.037 0.000 0.999 191 S CB -0.316 62.897 63.200 0.020 0.000 0.844 191 S HN 0.338 nan 8.310 nan 0.000 0.459 192 L N 1.940 123.209 121.223 0.075 0.000 2.017 192 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 192 L C 1.974 178.876 176.870 0.053 0.000 1.073 192 L CA 1.617 56.502 54.840 0.074 0.000 0.745 192 L CB -0.604 41.531 42.059 0.127 0.000 0.894 192 L HN 0.272 nan 8.230 nan 0.000 0.432 193 L N -0.651 120.611 121.223 0.065 0.000 2.042 193 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 193 L C 2.272 179.158 176.870 0.026 0.000 1.076 193 L CA 1.507 56.374 54.840 0.044 0.000 0.749 193 L CB -0.951 41.150 42.059 0.070 0.000 0.893 193 L HN 0.283 nan 8.230 nan 0.000 0.432 194 D N 0.212 120.628 120.400 0.027 0.000 2.104 194 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 194 D C 2.244 178.550 176.300 0.010 0.000 0.994 194 D CA 1.245 55.252 54.000 0.012 0.000 0.830 194 D CB -0.062 40.744 40.800 0.010 0.000 0.959 194 D HN 0.193 nan 8.370 nan 0.000 0.452 195 K N -0.118 120.291 120.400 0.014 0.000 2.097 195 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 195 K C 1.827 178.431 176.600 0.007 0.000 1.049 195 K CA 0.524 56.817 56.287 0.010 0.000 0.933 195 K CB -0.073 32.434 32.500 0.013 0.000 0.717 195 K HN 0.174 nan 8.250 nan 0.000 0.442 196 L N 0.685 121.912 121.223 0.008 0.000 2.610 196 L HA 0.001 4.341 4.340 -0.000 0.000 0.232 196 L C 0.066 176.935 176.870 -0.002 0.000 1.149 196 L CA 0.290 55.131 54.840 0.002 0.000 0.872 196 L CB -0.258 41.801 42.059 0.001 0.000 0.992 196 L HN 0.132 nan 8.230 nan 0.000 0.447 197 K N -0.830 119.570 120.400 -0.000 0.000 3.069 197 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 197 K C -0.188 176.410 176.600 -0.004 0.000 1.082 197 K CA 0.105 56.391 56.287 -0.003 0.000 0.782 197 K CB -1.690 30.808 32.500 -0.004 0.000 1.230 197 K HN 0.065 nan 8.250 nan 0.000 0.488 198 V N 1.195 121.107 119.914 -0.002 0.000 2.686 198 V HA 0.119 4.239 4.120 -0.000 0.000 0.295 198 V C 0.668 176.749 176.094 -0.020 0.000 1.055 198 V CA -0.266 62.033 62.300 -0.003 0.000 1.050 198 V CB 1.803 33.630 31.823 0.007 0.000 0.984 198 V HN 0.239 nan 8.190 nan 0.000 0.482 199 S N 2.916 118.602 115.700 -0.024 0.000 2.457 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.289 199 S C 0.002 174.507 174.600 -0.158 0.000 1.163 199 S CA -0.652 57.496 58.200 -0.087 0.000 1.078 199 S CB 1.181 64.379 63.200 -0.005 0.000 0.987 199 S HN 0.904 nan 8.310 nan 0.000 0.482 200 T N 1.498 115.859 114.554 -0.321 0.000 2.812 200 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 200 T C -1.052 173.318 174.700 -0.550 0.000 0.990 200 T CA -0.786 61.132 62.100 -0.303 0.000 0.960 200 T CB 0.796 69.601 68.868 -0.106 0.000 0.948 200 T HN 0.592 nan 8.240 nan 0.000 0.438 201 H N 1.754 120.721 119.070 -0.173 0.000 2.800 201 H HA 0.450 5.006 4.556 -0.000 0.000 0.322 201 H C -1.009 174.085 175.328 -0.389 0.000 0.979 201 H CA -0.499 55.377 56.048 -0.287 0.000 1.277 201 H CB 1.771 31.427 29.762 -0.177 0.000 1.484 201 H HN 0.390 nan 8.280 nan 0.000 0.512 202 V N 5.606 125.286 119.914 -0.389 0.000 2.370 202 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 202 V C -0.408 175.410 176.094 -0.461 0.000 1.029 202 V CA -0.427 61.703 62.300 -0.284 0.000 0.870 202 V CB 0.395 32.120 31.823 -0.164 0.000 0.984 202 V HN 0.452 nan 8.190 nan 0.000 0.451 203 F N 4.927 124.927 119.950 0.083 0.000 2.458 203 F HA 0.805 5.332 4.527 -0.000 0.000 0.336 203 F C 0.268 176.144 175.800 0.126 0.000 1.114 203 F CA -0.579 57.471 58.000 0.083 0.000 0.987 203 F CB 1.560 40.597 39.000 0.063 0.000 1.130 203 F HN 0.425 nan 8.300 nan 0.000 0.458 204 R N 1.824 122.469 120.500 0.242 0.000 2.604 204 R HA 0.711 5.051 4.340 -0.000 0.000 0.261 204 R C -2.625 173.732 176.300 0.095 0.000 1.080 204 R CA -0.650 55.569 56.100 0.199 0.000 0.917 204 R CB 1.875 32.264 30.300 0.149 0.000 1.252 204 R HN 0.477 nan 8.270 nan 0.000 0.456 205 V N 2.650 122.596 119.914 0.053 0.000 2.350 205 V HA 0.850 4.970 4.120 -0.000 0.000 0.285 205 V C 0.010 175.993 176.094 -0.184 0.000 1.014 205 V CA 0.056 62.252 62.300 -0.174 0.000 0.831 205 V CB 1.277 32.837 31.823 -0.437 0.000 1.000 205 V HN 1.009 nan 8.190 nan 0.000 0.433 206 G N 2.435 111.149 108.800 -0.143 0.000 2.151 206 G HA2 0.085 4.045 3.960 -0.000 0.000 0.183 206 G HA3 0.085 4.045 3.960 -0.000 0.000 0.183 206 G C 0.084 174.948 174.900 -0.061 0.000 1.472 206 G CA -0.109 44.960 45.100 -0.052 0.000 1.060 206 G HN 0.536 nan 8.290 nan 0.000 0.641 207 T N 1.197 115.672 114.554 -0.132 0.000 2.881 207 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 207 T C 1.450 175.840 174.700 -0.515 0.000 1.068 207 T CA 1.793 63.692 62.100 -0.334 0.000 1.131 207 T CB -0.109 68.472 68.868 -0.478 0.000 0.871 207 T HN 0.554 nan 8.240 nan 0.000 0.479 208 Y N 0.301 120.583 120.300 -0.030 0.000 2.524 208 Y HA 0.424 4.974 4.550 -0.000 0.000 0.266 208 Y C 0.921 176.781 175.900 -0.067 0.000 1.180 208 Y CA -0.816 57.231 58.100 -0.089 0.000 1.244 208 Y CB 0.193 38.537 38.460 -0.192 0.000 1.125 208 Y HN -0.106 nan 8.280 nan 0.000 0.524 209 K N 1.475 121.910 120.400 0.058 0.000 2.187 209 K HA 0.096 4.416 4.320 -0.000 0.000 0.242 209 K C 0.907 177.501 176.600 -0.011 0.000 1.179 209 K CA 0.016 56.352 56.287 0.081 0.000 1.097 209 K CB -0.237 32.359 32.500 0.160 0.000 1.634 209 K HN 0.171 nan 8.250 nan 0.000 0.335 210 S N 1.037 116.731 115.700 -0.010 0.000 2.561 210 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 210 S C 1.815 176.351 174.600 -0.108 0.000 0.977 210 S CA 0.330 58.508 58.200 -0.037 0.000 0.926 210 S CB 0.059 63.272 63.200 0.021 0.000 0.769 210 S HN 0.444 nan 8.310 nan 0.000 0.533 211 A N 1.141 123.847 122.820 -0.191 0.000 2.131 211 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 211 A C 2.077 179.463 177.584 -0.330 0.000 1.158 211 A CA 1.237 53.117 52.037 -0.262 0.000 0.665 211 A CB -0.743 18.078 19.000 -0.298 0.000 0.795 211 A HN 0.473 nan 8.150 nan 0.000 0.460 212 V N -0.385 119.309 119.914 -0.367 0.000 3.541 212 V HA -0.088 4.032 4.120 -0.000 0.000 0.267 212 V C 2.002 178.092 176.094 -0.007 0.000 1.213 212 V CA 1.373 63.547 62.300 -0.209 0.000 1.149 212 V CB -0.440 31.229 31.823 -0.256 0.000 0.822 212 V HN 0.656 nan 8.190 nan 0.000 0.462 213 E N 0.350 120.517 120.200 -0.055 0.000 2.107 213 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 213 E C -0.542 176.066 176.600 0.013 0.000 0.982 213 E CA 1.029 57.447 56.400 0.029 0.000 0.809 213 E CB -0.786 28.991 29.700 0.128 0.000 0.756 213 E HN 0.531 nan 8.360 nan 0.000 0.459 214 P HA -0.201 nan 4.420 nan 0.000 0.218 214 P C 0.692 177.899 177.300 -0.156 0.000 1.152 214 P CA 1.371 64.238 63.100 -0.388 0.000 0.857 214 P CB -0.093 31.269 31.700 -0.563 0.000 0.787 215 F N -1.621 118.343 119.950 0.023 0.000 2.558 215 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 215 F C 1.752 177.558 175.800 0.010 0.000 1.119 215 F CA 0.555 58.570 58.000 0.024 0.000 1.451 215 F CB -0.473 38.508 39.000 -0.032 0.000 1.091 215 F HN -0.064 nan 8.300 nan 0.000 0.563 216 I N -3.154 117.515 120.570 0.165 0.000 4.310 216 I HA 0.358 4.528 4.170 -0.000 0.000 0.328 216 I C -0.041 176.115 176.117 0.064 0.000 1.406 216 I CA -0.242 61.113 61.300 0.090 0.000 1.174 216 I CB 0.180 38.209 38.000 0.049 0.000 1.279 216 I HN -0.271 nan 8.210 nan 0.000 0.471 217 R N 0.383 120.942 120.500 0.099 0.000 2.774 217 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 217 R C -0.780 175.577 176.300 0.095 0.000 1.000 217 R CA -0.796 55.349 56.100 0.074 0.000 0.906 217 R CB 1.236 31.574 30.300 0.063 0.000 1.227 217 R HN -0.088 nan 8.270 nan 0.000 0.468 218 D N 1.034 121.440 120.400 0.009 0.000 2.325 218 D HA 0.026 4.666 4.640 -0.000 0.000 0.225 218 D C -0.354 175.838 176.300 -0.179 0.000 1.096 218 D CA 0.904 54.889 54.000 -0.024 0.000 0.844 218 D CB 0.252 41.028 40.800 -0.042 0.000 0.925 218 D HN 0.501 nan 8.370 nan 0.000 0.513 222 P HA -0.049 nan 4.420 nan 0.000 0.216 222 P C 1.697 179.006 177.300 0.016 0.000 1.150 222 P CA 2.342 65.431 63.100 -0.018 0.000 0.843 222 P CB -0.231 31.459 31.700 -0.016 0.000 0.787 223 A N 0.014 122.832 122.820 -0.004 0.000 1.877 223 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 223 A C 2.366 180.046 177.584 0.159 0.000 1.186 223 A CA 2.216 54.284 52.037 0.052 0.000 0.620 223 A CB -1.579 17.248 19.000 -0.287 0.000 0.822 223 A HN 0.208 nan 8.150 nan 0.000 0.443 224 A N -0.184 122.669 122.820 0.054 0.000 1.930 224 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 224 A C 2.232 179.847 177.584 0.052 0.000 1.175 224 A CA 1.726 53.807 52.037 0.072 0.000 0.627 224 A CB -0.486 18.541 19.000 0.045 0.000 0.815 224 A HN 0.607 nan 8.150 nan 0.000 0.443 225 R N -0.365 120.149 120.500 0.024 0.000 2.120 225 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 225 R C 1.592 177.888 176.300 -0.007 0.000 1.123 225 R CA 1.604 57.699 56.100 -0.009 0.000 0.975 225 R CB -0.162 30.121 30.300 -0.030 0.000 0.866 225 R HN 0.447 nan 8.270 nan 0.000 0.446 226 E N 0.832 121.057 120.200 0.043 0.000 2.028 226 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 226 E C 2.042 178.651 176.600 0.015 0.000 0.984 226 E CA 1.321 57.754 56.400 0.055 0.000 0.800 226 E CB -0.511 29.268 29.700 0.132 0.000 0.758 226 E HN 0.467 nan 8.360 nan 0.000 0.448 227 A N 1.929 124.712 122.820 -0.063 0.000 1.908 227 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 227 A C 1.835 179.427 177.584 0.014 0.000 1.181 227 A CA 2.090 53.989 52.037 -0.230 0.000 0.627 227 A CB -0.514 18.063 19.000 -0.704 0.000 0.818 227 A HN 0.080 nan 8.150 nan 0.000 0.445 228 D N -0.456 119.921 120.400 -0.038 0.000 2.123 228 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 228 D C 2.356 178.268 176.300 -0.647 0.000 0.976 228 D CA 1.424 55.254 54.000 -0.285 0.000 0.831 228 D CB -0.305 40.435 40.800 -0.099 0.000 0.974 228 D HN 0.371 nan 8.370 nan 0.000 0.469 229 S N 0.235 115.758 115.700 -0.295 0.000 2.359 229 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 229 S C 1.894 176.409 174.600 -0.141 0.000 1.035 229 S CA 1.052 59.124 58.200 -0.212 0.000 1.018 229 S CB -0.107 63.039 63.200 -0.090 0.000 0.876 229 S HN 0.205 nan 8.310 nan 0.000 0.448 230 R N 0.717 121.198 120.500 -0.031 0.000 2.097 230 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 230 R C 2.571 178.953 176.300 0.137 0.000 1.135 230 R CA 2.175 58.335 56.100 0.100 0.000 0.934 230 R CB -0.397 30.032 30.300 0.215 0.000 0.846 230 R HN 0.757 nan 8.270 nan 0.000 0.431 231 W N -0.051 121.316 121.300 0.112 0.000 2.381 231 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 231 W C 1.649 178.254 176.519 0.144 0.000 1.205 231 W CA 0.451 57.870 57.345 0.124 0.000 1.285 231 W CB -0.801 28.713 29.460 0.090 0.000 1.133 231 W HN 0.161 nan 8.180 nan 0.000 0.521 232 I N 2.172 122.431 120.570 -0.520 0.000 2.286 232 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 232 I C 2.791 178.943 176.117 0.059 0.000 1.104 232 I CA 2.112 63.190 61.300 -0.371 0.000 1.397 232 I CB -0.774 36.762 38.000 -0.773 0.000 1.072 232 I HN 0.015 nan 8.210 nan 0.000 0.417 233 G N 0.010 108.816 108.800 0.010 0.000 2.469 233 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 233 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 233 G C 1.534 176.563 174.900 0.215 0.000 1.136 233 G CA 0.666 45.842 45.100 0.127 0.000 0.759 233 G HN 0.372 nan 8.290 nan 0.000 0.562 234 E N -0.263 120.067 120.200 0.217 0.000 2.107 234 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 234 E C 2.504 179.284 176.600 0.300 0.000 0.982 234 E CA 0.498 57.042 56.400 0.240 0.000 0.809 234 E CB -0.122 29.729 29.700 0.252 0.000 0.756 234 E HN 0.311 nan 8.360 nan 0.000 0.459 235 L N 0.100 121.573 121.223 0.417 0.000 2.313 235 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 235 L C 1.935 179.189 176.870 0.639 0.000 1.119 235 L CA 0.997 56.146 54.840 0.515 0.000 0.809 235 L CB -0.573 41.820 42.059 0.557 0.000 0.933 235 L HN 0.318 nan 8.230 nan 0.000 0.449 236 W N -0.343 121.139 121.300 0.303 0.000 2.453 236 W HA -0.197 4.463 4.660 0.000 0.000 0.289 236 W C 2.185 178.707 176.519 0.004 0.000 1.215 236 W CA 0.667 57.952 57.345 -0.100 0.000 1.297 236 W CB 0.240 29.535 29.460 -0.273 0.000 1.113 236 W HN 0.192 nan 8.180 nan 0.000 0.551 237 Q N 1.152 120.969 119.800 0.028 0.000 2.084 237 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 237 Q C 1.690 177.660 176.000 -0.050 0.000 0.978 237 Q CA 2.300 58.060 55.803 -0.072 0.000 0.844 237 Q CB -0.856 27.912 28.738 0.050 0.000 0.898 237 Q HN 0.424 nan 8.270 nan 0.000 0.426 238 N N -1.490 117.262 118.700 0.086 0.000 2.188 238 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 238 N C 1.366 176.956 175.510 0.133 0.000 1.018 238 N CA 0.843 53.968 53.050 0.124 0.000 0.858 238 N CB -0.220 38.390 38.487 0.205 0.000 0.989 238 N HN 0.258 nan 8.380 nan 0.000 0.426 239 Y N 2.007 122.310 120.300 0.004 0.000 2.145 239 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 239 Y C 1.998 177.791 175.900 -0.178 0.000 1.145 239 Y CA 1.359 59.471 58.100 0.021 0.000 1.148 239 Y CB -0.337 38.032 38.460 -0.151 0.000 0.981 239 Y HN -0.015 nan 8.280 nan 0.000 0.507 240 L N 0.127 121.208 121.223 -0.237 0.000 2.027 240 L HA -0.259 4.081 4.340 -0.000 0.000 0.206 240 L C 2.066 178.824 176.870 -0.187 0.000 1.074 240 L CA 2.005 56.675 54.840 -0.284 0.000 0.745 240 L CB -0.737 41.058 42.059 -0.440 0.000 0.898 240 L HN 0.360 nan 8.230 nan 0.000 0.433 241 N N -1.077 117.540 118.700 -0.138 0.000 2.104 241 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 241 N C 1.625 177.052 175.510 -0.138 0.000 1.024 241 N CA 1.645 54.633 53.050 -0.103 0.000 0.853 241 N CB -0.128 38.328 38.487 -0.051 0.000 1.008 241 N HN 0.273 nan 8.380 nan 0.000 0.424 242 T N 0.471 114.940 114.554 -0.142 0.000 2.708 242 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 242 T C 2.097 176.541 174.700 -0.426 0.000 1.037 242 T CA 0.802 62.760 62.100 -0.236 0.000 1.146 242 T CB -0.201 68.570 68.868 -0.162 0.000 0.865 242 T HN 0.013 nan 8.240 nan 0.000 0.435 243 V N 1.149 120.802 119.914 -0.435 0.000 2.488 243 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 243 V C 2.757 178.661 176.094 -0.315 0.000 1.046 243 V CA 1.309 63.316 62.300 -0.489 0.000 1.053 243 V CB -0.937 30.603 31.823 -0.472 0.000 0.679 243 V HN 0.496 nan 8.190 nan 0.000 0.458 244 A N 0.208 122.900 122.820 -0.214 0.000 1.883 244 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 244 A C 2.418 179.900 177.584 -0.171 0.000 1.186 244 A CA 2.332 54.281 52.037 -0.147 0.000 0.624 244 A CB -0.848 18.088 19.000 -0.105 0.000 0.822 244 A HN 0.569 nan 8.150 nan 0.000 0.444 245 A N 0.067 122.770 122.820 -0.196 0.000 1.877 245 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 245 A C 1.894 179.327 177.584 -0.252 0.000 1.186 245 A CA 1.903 53.826 52.037 -0.190 0.000 0.620 245 A CB -0.732 18.167 19.000 -0.169 0.000 0.822 245 A HN 0.536 nan 8.150 nan 0.000 0.443 246 N N -0.303 118.165 118.700 -0.387 0.000 2.137 246 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 246 N C 1.617 176.934 175.510 -0.322 0.000 1.017 246 N CA 1.275 54.044 53.050 -0.469 0.000 0.859 246 N CB -0.262 37.746 38.487 -0.799 0.000 1.002 246 N HN 0.322 nan 8.380 nan 0.000 0.428 247 R N 0.368 120.709 120.500 -0.265 0.000 2.265 247 R HA 0.183 4.523 4.340 -0.000 0.000 0.194 247 R C -0.077 176.144 176.300 -0.132 0.000 0.931 247 R CA 0.053 56.046 56.100 -0.179 0.000 1.032 247 R CB -0.093 30.128 30.300 -0.131 0.000 0.980 247 R HN 0.268 nan 8.270 nan 0.000 0.497 248 Q N 0.616 120.337 119.800 -0.131 0.000 2.461 248 Q HA -0.149 4.191 4.340 -0.000 0.000 0.298 248 Q C -0.260 175.692 176.000 -0.080 0.000 1.399 248 Q CA 1.041 56.784 55.803 -0.101 0.000 0.778 248 Q CB -2.330 26.352 28.738 -0.093 0.000 1.130 248 Q HN 0.532 nan 8.270 nan 0.000 0.407 249 I N -4.138 116.386 120.570 -0.076 0.000 2.913 249 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 249 I C -2.516 173.570 176.117 -0.052 0.000 1.246 249 I CA -2.751 58.514 61.300 -0.059 0.000 1.010 249 I CB 2.391 40.358 38.000 -0.055 0.000 1.259 249 I HN -0.260 nan 8.210 nan 0.000 0.434 250 P HA 0.077 nan 4.420 nan 0.000 0.269 250 P C 0.566 177.852 177.300 -0.023 0.000 1.217 250 P CA 0.006 63.087 63.100 -0.031 0.000 0.783 250 P CB 0.885 32.572 31.700 -0.022 0.000 0.898 251 A N 2.161 124.968 122.820 -0.022 0.000 1.933 251 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 251 A C 1.965 179.565 177.584 0.028 0.000 1.175 251 A CA 1.883 53.910 52.037 -0.017 0.000 0.628 251 A CB -1.186 17.791 19.000 -0.037 0.000 0.814 251 A HN 0.738 nan 8.150 nan 0.000 0.444 252 E N -0.487 119.729 120.200 0.026 0.000 2.478 252 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 252 E C 1.823 178.439 176.600 0.027 0.000 1.046 252 E CA 1.008 57.432 56.400 0.040 0.000 0.870 252 E CB -0.196 29.520 29.700 0.026 0.000 0.818 252 E HN 0.771 nan 8.360 nan 0.000 0.527 253 Q N 0.265 120.076 119.800 0.019 0.000 2.302 253 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 253 Q C 1.939 177.966 176.000 0.044 0.000 0.936 253 Q CA 0.643 56.450 55.803 0.007 0.000 0.886 253 Q CB 0.404 29.127 28.738 -0.024 0.000 0.986 253 Q HN 0.292 nan 8.270 nan 0.000 0.487 254 V N 0.429 120.388 119.914 0.076 0.000 2.358 254 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 254 V C 0.625 176.888 176.094 0.282 0.000 1.047 254 V CA 1.378 63.763 62.300 0.141 0.000 1.035 254 V CB -0.185 31.705 31.823 0.111 0.000 0.658 254 V HN 0.369 nan 8.190 nan 0.000 0.452 255 F N 1.759 121.775 119.950 0.109 0.000 2.745 255 F HA 0.528 5.055 4.527 -0.000 0.000 0.343 255 F C -2.557 173.332 175.800 0.148 0.000 1.196 255 F CA -2.331 55.772 58.000 0.173 0.000 1.021 255 F CB 1.869 41.022 39.000 0.256 0.000 1.297 255 F HN -0.050 nan 8.300 nan 0.000 0.486 256 P HA 0.273 nan 4.420 nan 0.000 0.255 256 P C 0.426 177.488 177.300 -0.397 0.000 1.357 256 P CA 0.761 63.699 63.100 -0.270 0.000 0.839 256 P CB -0.059 31.564 31.700 -0.129 0.000 1.356 257 G N 0.130 108.408 108.800 -0.870 0.000 2.746 257 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.685 257 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.685 257 G C 0.838 175.441 174.900 -0.494 0.000 1.350 257 G CA -0.467 44.352 45.100 -0.468 0.000 0.837 257 G HN 0.216 nan 8.290 nan 0.000 0.564 258 A N -0.465 122.253 122.820 -0.170 0.000 1.898 258 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 258 A C 2.327 179.851 177.584 -0.101 0.000 1.181 258 A CA 2.619 54.600 52.037 -0.093 0.000 0.620 258 A CB -0.493 18.511 19.000 0.007 0.000 0.819 258 A HN 1.173 nan 8.150 nan 0.000 0.442 259 Q N -0.152 119.601 119.800 -0.079 0.000 2.002 259 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 259 Q C 2.065 178.022 176.000 -0.071 0.000 0.988 259 Q CA 2.331 58.098 55.803 -0.060 0.000 0.843 259 Q CB -1.088 27.626 28.738 -0.040 0.000 0.908 259 Q HN 0.518 nan 8.270 nan 0.000 0.420 260 G N 0.496 109.243 108.800 -0.088 0.000 2.469 260 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 260 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 260 G C 1.322 176.175 174.900 -0.080 0.000 1.150 260 G CA 1.040 46.095 45.100 -0.074 0.000 0.763 260 G HN 0.383 nan 8.290 nan 0.000 0.561 261 L N 0.425 121.551 121.223 -0.161 0.000 2.017 261 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 261 L C 2.507 179.258 176.870 -0.199 0.000 1.073 261 L CA 1.320 56.034 54.840 -0.211 0.000 0.745 261 L CB -0.688 41.221 42.059 -0.250 0.000 0.894 261 L HN 0.174 nan 8.230 nan 0.000 0.432 262 L N -0.376 120.768 121.223 -0.132 0.000 2.012 262 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 262 L C 2.420 179.248 176.870 -0.070 0.000 1.073 262 L CA 2.170 56.952 54.840 -0.096 0.000 0.748 262 L CB -0.699 41.321 42.059 -0.065 0.000 0.891 262 L HN 0.477 nan 8.230 nan 0.000 0.431 263 E N -0.552 119.620 120.200 -0.048 0.000 2.017 263 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 263 E C 2.037 178.641 176.600 0.007 0.000 0.997 263 E CA 1.158 57.547 56.400 -0.017 0.000 0.804 263 E CB -0.464 29.230 29.700 -0.009 0.000 0.757 263 E HN 0.653 nan 8.360 nan 0.000 0.448 264 G N 1.104 109.927 108.800 0.037 0.000 2.469 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 264 G C 1.473 176.445 174.900 0.120 0.000 1.150 264 G CA 0.565 45.756 45.100 0.151 0.000 0.763 264 G HN 0.075 nan 8.290 nan 0.000 0.561 265 L N 0.726 121.910 121.223 -0.066 0.000 2.179 265 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 265 L C 2.990 179.844 176.870 -0.027 0.000 1.096 265 L CA 1.667 56.442 54.840 -0.109 0.000 0.779 265 L CB -0.866 41.043 42.059 -0.250 0.000 0.922 265 L HN 0.156 nan 8.230 nan 0.000 0.443 266 T N -0.793 113.748 114.554 -0.021 0.000 2.746 266 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 266 T C 1.941 176.650 174.700 0.014 0.000 1.039 266 T CA 1.409 63.505 62.100 -0.006 0.000 1.142 266 T CB -0.015 68.847 68.868 -0.010 0.000 0.866 266 T HN 0.218 nan 8.240 nan 0.000 0.444 267 K N 0.592 121.009 120.400 0.029 0.000 2.020 267 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 267 K C 2.355 178.980 176.600 0.042 0.000 1.050 267 K CA 1.644 57.953 56.287 0.037 0.000 0.929 267 K CB -0.384 32.145 32.500 0.048 0.000 0.714 267 K HN 0.183 nan 8.250 nan 0.000 0.443 268 T N -0.366 114.225 114.554 0.062 0.000 3.077 268 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 268 T C 1.039 175.763 174.700 0.040 0.000 1.146 268 T CA 1.012 63.149 62.100 0.062 0.000 1.091 268 T CB -0.279 68.648 68.868 0.099 0.000 0.892 268 T HN 0.597 nan 8.240 nan 0.000 0.533 269 G N 0.754 109.570 108.800 0.027 0.000 2.153 269 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.252 269 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.252 269 G C 0.957 175.865 174.900 0.014 0.000 0.994 269 G CA 0.295 45.405 45.100 0.017 0.000 0.698 269 G HN 1.312 nan 8.290 nan 0.000 0.521 270 G N -1.122 107.686 108.800 0.012 0.000 2.159 270 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 270 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 270 G C 0.031 174.941 174.900 0.016 0.000 0.986 270 G CA 0.805 45.906 45.100 0.002 0.000 0.651 270 G HN 1.245 nan 8.290 nan 0.000 0.523 271 D N 1.242 121.664 120.400 0.037 0.000 2.339 271 D HA 0.431 5.071 4.640 -0.000 0.000 0.256 271 D C 1.915 178.265 176.300 0.084 0.000 1.214 271 D CA 0.713 54.747 54.000 0.056 0.000 0.877 271 D CB 0.968 41.805 40.800 0.061 0.000 1.111 271 D HN 0.310 nan 8.370 nan 0.000 0.478 272 T N 1.135 115.738 114.554 0.081 0.000 3.009 272 T HA 0.089 4.439 4.350 -0.000 0.000 0.258 272 T C 1.835 176.638 174.700 0.172 0.000 1.063 272 T CA 0.608 62.772 62.100 0.108 0.000 1.139 272 T CB -0.002 68.904 68.868 0.063 0.000 0.890 272 T HN 0.269 nan 8.240 nan 0.000 0.471 273 A N 1.870 124.769 122.820 0.131 0.000 1.933 273 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 273 A C 2.398 180.053 177.584 0.117 0.000 1.175 273 A CA 1.574 53.688 52.037 0.129 0.000 0.628 273 A CB -0.609 18.457 19.000 0.110 0.000 0.814 273 A HN 0.500 nan 8.150 nan 0.000 0.444 274 K N -1.798 118.670 120.400 0.113 0.000 2.116 274 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 274 K C 1.870 178.531 176.600 0.101 0.000 1.052 274 K CA 1.152 57.493 56.287 0.089 0.000 0.952 274 K CB -0.303 32.244 32.500 0.077 0.000 0.729 274 K HN 0.550 nan 8.250 nan 0.000 0.446 275 Y N 1.166 121.480 120.300 0.023 0.000 2.081 275 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 275 Y C 2.022 177.932 175.900 0.016 0.000 1.163 275 Y CA 2.155 60.265 58.100 0.016 0.000 1.135 275 Y CB -0.350 38.120 38.460 0.017 0.000 0.970 275 Y HN 0.142 nan 8.280 nan 0.000 0.498 276 A N -0.153 122.721 122.820 0.091 0.000 1.933 276 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 276 A C 2.150 179.698 177.584 -0.060 0.000 1.175 276 A CA 1.751 53.784 52.037 -0.007 0.000 0.628 276 A CB -1.090 17.967 19.000 0.095 0.000 0.814 276 A HN 0.587 nan 8.150 nan 0.000 0.444 277 L N -0.407 120.806 121.223 -0.017 0.000 2.131 277 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 277 L C 2.090 178.922 176.870 -0.063 0.000 1.087 277 L CA 2.052 56.880 54.840 -0.021 0.000 0.767 277 L CB -0.417 41.649 42.059 0.013 0.000 0.917 277 L HN 0.459 nan 8.230 nan 0.000 0.441 278 E N -0.668 119.481 120.200 -0.085 0.000 2.152 278 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 278 E C 1.109 177.616 176.600 -0.155 0.000 0.983 278 E CA 0.677 57.017 56.400 -0.099 0.000 0.818 278 E CB 0.012 29.669 29.700 -0.072 0.000 0.758 278 E HN 0.556 nan 8.360 nan 0.000 0.467 279 N N 0.480 119.021 118.700 -0.264 0.000 2.322 279 N HA 0.001 4.741 4.740 -0.000 0.000 0.194 279 N C -0.225 175.179 175.510 -0.177 0.000 1.126 279 N CA 0.250 53.129 53.050 -0.285 0.000 0.845 279 N CB 0.580 38.738 38.487 -0.548 0.000 0.976 279 N HN -0.058 nan 8.380 nan 0.000 0.475 280 K N -0.619 119.705 120.400 -0.127 0.000 3.379 280 K HA -0.109 4.211 4.320 -0.000 0.000 0.300 280 K C 0.747 177.322 176.600 -0.041 0.000 1.302 280 K CA 0.211 56.451 56.287 -0.078 0.000 0.877 280 K CB -1.851 30.604 32.500 -0.075 0.000 1.343 280 K HN 0.166 nan 8.250 nan 0.000 0.488 281 L N -1.091 120.113 121.223 -0.031 0.000 2.395 281 L HA 0.100 4.440 4.340 -0.000 0.000 0.218 281 L C 0.766 177.692 176.870 0.093 0.000 1.130 281 L CA 0.339 55.218 54.840 0.065 0.000 0.826 281 L CB 0.211 42.258 42.059 -0.021 0.000 0.941 281 L HN 0.039 nan 8.230 nan 0.000 0.451 282 V N -1.091 118.836 119.914 0.022 0.000 3.114 282 V HA 0.197 4.316 4.120 -0.000 0.000 0.308 282 V C -0.325 175.755 176.094 -0.024 0.000 1.168 282 V CA -0.600 61.718 62.300 0.029 0.000 1.015 282 V CB 2.617 34.485 31.823 0.074 0.000 1.050 282 V HN -0.004 nan 8.190 nan 0.000 0.433 283 D N 1.764 122.125 120.400 -0.065 0.000 2.323 283 D HA 0.344 4.984 4.640 -0.000 0.000 0.218 283 D C 0.288 176.505 176.300 -0.138 0.000 0.973 283 D CA 1.093 55.013 54.000 -0.134 0.000 0.890 283 D CB 1.204 41.874 40.800 -0.216 0.000 1.011 283 D HN 0.615 nan 8.370 nan 0.000 0.499 284 A N 0.384 123.122 122.820 -0.137 0.000 2.572 284 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 284 A C -1.463 176.199 177.584 0.130 0.000 1.072 284 A CA -0.607 51.405 52.037 -0.042 0.000 0.691 284 A CB 1.221 20.141 19.000 -0.132 0.000 1.291 284 A HN 0.034 nan 8.150 nan 0.000 0.404 285 L N 0.995 122.314 121.223 0.160 0.000 2.295 285 L HA 0.806 5.146 4.340 -0.000 0.000 0.285 285 L C 0.274 177.273 176.870 0.215 0.000 1.035 285 L CA -0.359 54.594 54.840 0.189 0.000 0.806 285 L CB 1.623 43.756 42.059 0.125 0.000 1.214 285 L HN 0.975 nan 8.230 nan 0.000 0.426 286 A N 1.758 124.705 122.820 0.213 0.000 2.589 286 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 286 A C -0.545 177.087 177.584 0.081 0.000 1.062 286 A CA -0.483 51.643 52.037 0.148 0.000 0.686 286 A CB 1.924 21.021 19.000 0.162 0.000 1.282 286 A HN 0.640 nan 8.150 nan 0.000 0.404 287 S N 0.437 116.160 115.700 0.038 0.000 2.652 287 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 287 S C 1.334 175.925 174.600 -0.015 0.000 1.243 287 S CA 0.544 58.756 58.200 0.020 0.000 0.999 287 S CB 1.381 64.592 63.200 0.019 0.000 0.973 287 S HN 1.845 nan 8.310 nan 0.000 0.544 288 S N 1.489 117.183 115.700 -0.009 0.000 2.462 288 S HA -0.096 4.374 4.470 -0.000 0.000 0.243 288 S C 1.642 176.221 174.600 -0.034 0.000 1.003 288 S CA 1.352 59.538 58.200 -0.023 0.000 0.970 288 S CB -0.993 62.208 63.200 0.002 0.000 0.762 288 S HN 0.946 nan 8.310 nan 0.000 0.510 289 A N 1.058 123.864 122.820 -0.024 0.000 1.901 289 A HA 0.182 4.502 4.320 -0.000 0.000 0.210 289 A C 1.853 179.406 177.584 -0.052 0.000 1.208 289 A CA 0.786 52.811 52.037 -0.019 0.000 0.644 289 A CB -0.455 18.544 19.000 -0.000 0.000 0.863 289 A HN 0.666 nan 8.150 nan 0.000 0.454 290 E N 0.193 120.359 120.200 -0.057 0.000 2.160 290 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 290 E C 1.682 178.172 176.600 -0.184 0.000 0.991 290 E CA 1.190 57.546 56.400 -0.074 0.000 0.810 290 E CB -0.358 29.326 29.700 -0.027 0.000 0.742 290 E HN 0.672 nan 8.360 nan 0.000 0.466 291 I N 1.412 121.814 120.570 -0.280 0.000 2.252 291 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 291 I C 2.688 178.519 176.117 -0.477 0.000 1.102 291 I CA 1.150 62.103 61.300 -0.579 0.000 1.385 291 I CB -0.170 37.505 38.000 -0.541 0.000 1.064 291 I HN 0.104 nan 8.210 nan 0.000 0.414 292 E N 1.166 121.222 120.200 -0.240 0.000 2.209 292 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 292 E C 2.104 178.663 176.600 -0.069 0.000 0.993 292 E CA 1.334 57.672 56.400 -0.103 0.000 0.819 292 E CB 0.111 29.846 29.700 0.058 0.000 0.745 292 E HN 0.353 nan 8.360 nan 0.000 0.477 293 K N -0.143 120.195 120.400 -0.105 0.000 2.031 293 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 293 K C 2.041 178.577 176.600 -0.107 0.000 1.049 293 K CA 1.046 57.290 56.287 -0.071 0.000 0.939 293 K CB -0.132 32.330 32.500 -0.064 0.000 0.717 293 K HN 0.118 nan 8.250 nan 0.000 0.438 294 A N 1.010 123.708 122.820 -0.203 0.000 1.933 294 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 294 A C 2.028 179.451 177.584 -0.269 0.000 1.175 294 A CA 1.299 53.217 52.037 -0.199 0.000 0.628 294 A CB -0.601 18.264 19.000 -0.225 0.000 0.814 294 A HN 0.285 nan 8.150 nan 0.000 0.444 295 L N -0.215 120.760 121.223 -0.413 0.000 2.156 295 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 295 L C 2.905 179.746 176.870 -0.049 0.000 1.095 295 L CA 1.653 56.262 54.840 -0.385 0.000 0.770 295 L CB -1.074 40.451 42.059 -0.890 0.000 0.914 295 L HN 0.621 nan 8.230 nan 0.000 0.439 296 T N -2.525 112.061 114.554 0.054 0.000 2.867 296 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 296 T C 1.761 176.546 174.700 0.141 0.000 1.057 296 T CA 0.920 63.171 62.100 0.252 0.000 1.136 296 T CB -0.236 68.843 68.868 0.350 0.000 0.874 296 T HN 0.205 nan 8.240 nan 0.000 0.466 297 K N 0.634 121.053 120.400 0.033 0.000 2.555 297 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 297 K C 1.799 178.376 176.600 -0.039 0.000 1.032 297 K CA 0.577 56.867 56.287 0.005 0.000 1.004 297 K CB 0.158 32.651 32.500 -0.012 0.000 0.804 297 K HN 0.322 nan 8.250 nan 0.000 0.496 298 E N -1.152 118.987 120.200 -0.102 0.000 2.406 298 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 298 E C 0.536 176.930 176.600 -0.343 0.000 0.820 298 E CA 0.369 56.592 56.400 -0.296 0.000 1.136 298 E CB 0.315 29.685 29.700 -0.551 0.000 1.129 298 E HN 0.206 nan 8.360 nan 0.000 0.530 299 F N 0.497 120.522 119.950 0.125 0.000 2.706 299 F HA 0.354 4.881 4.527 -0.000 0.000 0.308 299 F C 1.171 177.071 175.800 0.166 0.000 1.095 299 F CA 0.478 58.580 58.000 0.169 0.000 1.244 299 F CB 0.851 40.001 39.000 0.250 0.000 1.063 299 F HN 0.019 nan 8.300 nan 0.000 0.582 300 G N 0.381 109.360 108.800 0.298 0.000 2.855 300 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.352 300 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.352 300 G C -0.961 174.154 174.900 0.358 0.000 1.415 300 G CA -0.528 44.740 45.100 0.281 0.000 0.871 300 G HN 0.326 nan 8.290 nan 0.000 0.543 301 W N 0.586 121.955 121.300 0.114 0.000 2.573 301 W HA 0.648 5.308 4.660 -0.000 0.000 0.326 301 W C 0.046 176.603 176.519 0.064 0.000 1.049 301 W CA -0.280 57.122 57.345 0.095 0.000 1.220 301 W CB 1.987 31.488 29.460 0.069 0.000 1.373 301 W HN 0.928 nan 8.180 nan 0.000 0.507 302 S N 5.614 120.918 115.700 -0.661 0.000 2.567 302 S HA 0.141 4.611 4.470 -0.000 0.000 0.262 302 S C 1.042 175.365 174.600 -0.462 0.000 1.237 302 S CA -0.407 57.531 58.200 -0.437 0.000 1.093 302 S CB 0.290 63.274 63.200 -0.360 0.000 1.095 302 S HN 0.589 nan 8.310 nan 0.000 0.489 303 K N 1.650 122.000 120.400 -0.083 0.000 2.242 303 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 303 K C 1.701 178.306 176.600 0.009 0.000 1.045 303 K CA 2.205 58.562 56.287 0.116 0.000 0.930 303 K CB -0.419 32.194 32.500 0.189 0.000 0.726 303 K HN 0.698 nan 8.250 nan 0.000 0.462 304 T N 0.895 115.411 114.554 -0.062 0.000 2.643 304 T HA -0.096 4.254 4.350 -0.000 0.000 0.256 304 T C 1.317 175.950 174.700 -0.112 0.000 1.061 304 T CA 1.176 63.237 62.100 -0.065 0.000 1.163 304 T CB -0.396 68.438 68.868 -0.057 0.000 0.865 304 T HN 0.092 nan 8.240 nan 0.000 0.407 305 D N 1.017 121.304 120.400 -0.189 0.000 2.378 305 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 305 D C 0.466 176.597 176.300 -0.281 0.000 1.012 305 D CA 0.320 54.191 54.000 -0.215 0.000 0.905 305 D CB -0.185 40.471 40.800 -0.241 0.000 0.895 305 D HN 0.219 nan 8.370 nan 0.000 0.532 306 K N 0.356 120.545 120.400 -0.352 0.000 3.035 306 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 306 K C -0.246 175.929 176.600 -0.709 0.000 1.024 306 K CA 0.443 56.530 56.287 -0.333 0.000 0.748 306 K CB -1.653 30.855 32.500 0.014 0.000 1.247 306 K HN 0.263 nan 8.250 nan 0.000 0.482 307 N N -0.748 117.214 118.700 -1.230 0.000 3.020 307 N HA 0.210 4.950 4.740 -0.000 0.000 0.248 307 N C -0.718 174.283 175.510 -0.848 0.000 1.480 307 N CA -0.811 51.687 53.050 -0.921 0.000 0.874 307 N CB 0.856 39.071 38.487 -0.454 0.000 1.433 307 N HN 0.082 nan 8.380 nan 0.000 0.530 308 Y N 0.178 120.312 120.300 -0.276 0.000 2.652 308 Y HA 0.248 4.798 4.550 -0.000 0.000 0.344 308 Y C 0.538 176.366 175.900 -0.120 0.000 1.254 308 Y CA -0.363 57.715 58.100 -0.037 0.000 1.480 308 Y CB 0.323 38.858 38.460 0.124 0.000 1.345 308 Y HN 0.104 nan 8.280 nan 0.000 0.617 309 R N 2.659 123.169 120.500 0.017 0.000 2.351 309 R HA 0.582 4.922 4.340 -0.000 0.000 0.318 309 R C -0.604 175.564 176.300 -0.221 0.000 1.055 309 R CA 0.343 56.379 56.100 -0.106 0.000 0.968 309 R CB 0.208 30.527 30.300 0.032 0.000 0.974 309 R HN 0.883 nan 8.270 nan 0.000 0.439 310 A N 3.553 126.163 122.820 -0.350 0.000 2.581 310 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 310 A C -1.488 175.968 177.584 -0.213 0.000 1.119 310 A CA -0.760 51.080 52.037 -0.329 0.000 0.670 310 A CB 1.731 20.428 19.000 -0.505 0.000 1.280 310 A HN 0.695 nan 8.150 nan 0.000 0.425 311 I N 0.133 120.621 120.570 -0.138 0.000 2.656 311 I HA 0.602 4.772 4.170 -0.000 0.000 0.292 311 I C -0.238 175.863 176.117 -0.027 0.000 1.144 311 I CA -0.229 61.040 61.300 -0.051 0.000 1.038 311 I CB 2.074 40.099 38.000 0.041 0.000 1.244 311 I HN 0.765 nan 8.210 nan 0.000 0.420 312 S N 4.927 120.633 115.700 0.011 0.000 2.584 312 S HA 0.142 4.612 4.470 -0.000 0.000 0.273 312 S C 0.952 175.597 174.600 0.074 0.000 1.311 312 S CA 0.014 58.249 58.200 0.058 0.000 1.034 312 S CB 0.676 63.955 63.200 0.130 0.000 0.939 312 S HN 0.716 nan 8.310 nan 0.000 0.513 313 Y N 5.087 125.325 120.300 -0.102 0.000 2.096 313 Y HA -0.316 4.234 4.550 -0.000 0.000 0.278 313 Y C 1.301 177.110 175.900 -0.152 0.000 1.192 313 Y CA 2.438 60.417 58.100 -0.202 0.000 1.143 313 Y CB -0.893 37.323 38.460 -0.407 0.000 0.963 313 Y HN 0.881 nan 8.280 nan 0.000 0.505 314 Y N 0.340 120.558 120.300 -0.137 0.000 2.274 314 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 314 Y C 2.205 178.014 175.900 -0.152 0.000 1.145 314 Y CA 1.623 59.602 58.100 -0.201 0.000 1.203 314 Y CB -0.343 38.100 38.460 -0.029 0.000 0.984 314 Y HN 0.247 nan 8.280 nan 0.000 0.533 315 D N -1.944 118.486 120.400 0.050 0.000 2.346 315 D HA -0.087 4.553 4.640 -0.000 0.000 0.206 315 D C -0.148 176.152 176.300 0.001 0.000 1.001 315 D CA 0.229 54.240 54.000 0.018 0.000 0.871 315 D CB -0.177 40.639 40.800 0.027 0.000 0.943 315 D HN 0.249 nan 8.370 nan 0.000 0.518 316 Y N 2.263 122.487 120.300 -0.127 0.000 2.436 316 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 316 Y C 0.023 175.855 175.900 -0.113 0.000 1.049 316 Y CA -1.050 56.988 58.100 -0.103 0.000 1.294 316 Y CB 0.543 38.952 38.460 -0.086 0.000 1.179 316 Y HN -0.158 nan 8.280 nan 0.000 0.520 317 A N 7.805 130.300 122.820 -0.543 0.000 2.404 317 A HA 0.287 4.607 4.320 -0.000 0.000 0.273 317 A C -0.785 176.594 177.584 -0.342 0.000 1.144 317 A CA -0.620 51.200 52.037 -0.362 0.000 0.806 317 A CB -0.047 18.779 19.000 -0.289 0.000 1.080 317 A HN 0.724 nan 8.150 nan 0.000 0.509 318 L N 3.207 124.345 121.223 -0.141 0.000 2.295 318 L HA 0.236 4.576 4.340 -0.000 0.000 0.288 318 L C 0.490 177.344 176.870 -0.027 0.000 1.079 318 L CA -0.087 54.734 54.840 -0.033 0.000 0.830 318 L CB 0.123 42.197 42.059 0.026 0.000 1.200 318 L HN 0.788 nan 8.230 nan 0.000 0.438 319 K N 2.537 122.926 120.400 -0.019 0.000 2.511 319 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 319 K C 0.188 176.798 176.600 0.016 0.000 1.008 319 K CA 0.251 56.531 56.287 -0.012 0.000 1.050 319 K CB 0.366 32.867 32.500 0.002 0.000 0.889 319 K HN 0.716 nan 8.250 nan 0.000 0.484 320 T N 3.899 118.454 114.554 0.002 0.000 2.738 320 T HA 0.281 4.631 4.350 -0.000 0.000 0.293 320 T C -2.105 172.600 174.700 0.008 0.000 0.913 320 T CA -1.723 60.385 62.100 0.014 0.000 1.103 320 T CB 0.326 69.190 68.868 -0.006 0.000 0.880 320 T HN 0.353 nan 8.240 nan 0.000 0.526 321 P HA 0.318 nan 4.420 nan 0.000 0.262 321 P C 0.029 177.287 177.300 -0.070 0.000 1.182 321 P CA -0.250 62.873 63.100 0.037 0.000 0.761 321 P CB 0.132 31.915 31.700 0.139 0.000 0.795 322 A N 2.922 125.675 122.820 -0.111 0.000 2.425 322 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 322 A C -0.013 177.298 177.584 -0.455 0.000 1.077 322 A CA -0.349 51.554 52.037 -0.222 0.000 0.781 322 A CB -0.198 18.711 19.000 -0.152 0.000 1.020 322 A HN 0.677 nan 8.150 nan 0.000 0.494 323 D N 1.204 121.201 120.400 -0.671 0.000 2.443 323 D HA 0.387 5.027 4.640 -0.000 0.000 0.221 323 D C 0.912 176.837 176.300 -0.625 0.000 1.097 323 D CA -0.073 53.211 54.000 -1.194 0.000 0.865 323 D CB 0.484 40.172 40.800 -1.853 0.000 1.034 323 D HN 0.365 nan 8.370 nan 0.000 0.511 324 T N 2.592 116.881 114.554 -0.441 0.000 2.515 324 T HA -0.217 4.133 4.350 -0.000 0.000 0.246 324 T C 1.463 176.145 174.700 -0.030 0.000 1.268 324 T CA 2.042 64.081 62.100 -0.102 0.000 1.136 324 T CB -1.065 67.910 68.868 0.179 0.000 0.847 324 T HN 1.263 nan 8.240 nan 0.000 0.442 325 G N 1.476 110.348 108.800 0.120 0.000 2.871 325 G HA2 0.157 4.117 3.960 -0.000 0.000 0.262 325 G HA3 0.157 4.117 3.960 -0.000 0.000 0.262 325 G C -0.674 174.377 174.900 0.252 0.000 1.126 325 G CA -0.070 45.160 45.100 0.217 0.000 1.130 325 G HN 0.614 nan 8.290 nan 0.000 0.549 326 D N -0.493 120.141 120.400 0.389 0.000 3.201 326 D HA 0.231 4.871 4.640 -0.000 0.000 0.134 326 D C 0.200 176.557 176.300 0.096 0.000 0.986 326 D CA 0.424 54.540 54.000 0.194 0.000 1.816 326 D CB -0.375 40.508 40.800 0.139 0.000 0.984 326 D HN 0.909 nan 8.370 nan 0.000 0.841 327 S N 0.277 115.923 115.700 -0.091 0.000 2.617 327 S HA 0.759 5.229 4.470 -0.000 0.000 0.283 327 S C 0.345 174.778 174.600 -0.278 0.000 1.189 327 S CA -0.730 57.149 58.200 -0.534 0.000 1.036 327 S CB 1.543 64.111 63.200 -1.052 0.000 1.014 327 S HN 0.293 nan 8.310 nan 0.000 0.522 328 I N 2.258 122.680 120.570 -0.247 0.000 2.315 328 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 328 I C 1.044 177.104 176.117 -0.095 0.000 1.006 328 I CA -0.583 60.662 61.300 -0.091 0.000 1.265 328 I CB 0.975 38.988 38.000 0.022 0.000 1.387 328 I HN 0.900 nan 8.210 nan 0.000 0.475 329 G N 5.780 114.545 108.800 -0.057 0.000 2.403 329 G HA2 0.454 4.414 3.960 -0.000 0.000 0.259 329 G HA3 0.454 4.414 3.960 -0.000 0.000 0.259 329 G C -0.493 174.386 174.900 -0.036 0.000 1.244 329 G CA -0.214 44.913 45.100 0.044 0.000 0.849 329 G HN 0.379 nan 8.290 nan 0.000 0.532 330 V N 2.870 122.755 119.914 -0.048 0.000 2.378 330 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 330 V C -0.163 175.733 176.094 -0.330 0.000 1.016 330 V CA -0.657 61.488 62.300 -0.259 0.000 0.840 330 V CB 1.486 33.059 31.823 -0.416 0.000 0.994 330 V HN 0.510 nan 8.190 nan 0.000 0.431 331 V N 5.468 125.151 119.914 -0.385 0.000 2.495 331 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 331 V C -0.654 175.205 176.094 -0.392 0.000 1.031 331 V CA -0.527 61.590 62.300 -0.304 0.000 0.871 331 V CB 1.773 33.483 31.823 -0.188 0.000 0.988 331 V HN 0.682 nan 8.190 nan 0.000 0.432 332 F N 2.921 122.859 119.950 -0.019 0.000 2.404 332 F HA 0.643 5.170 4.527 0.000 0.000 0.354 332 F C 0.659 176.456 175.800 -0.005 0.000 1.122 332 F CA -0.491 57.498 58.000 -0.019 0.000 1.080 332 F CB 1.539 40.528 39.000 -0.018 0.000 1.131 332 F HN 0.520 nan 8.300 nan 0.000 0.471 333 A N 3.384 126.301 122.820 0.161 0.000 2.969 333 A HA 0.317 4.637 4.320 -0.000 0.000 0.328 333 A C -0.407 177.248 177.584 0.118 0.000 1.355 333 A CA -0.539 51.561 52.037 0.105 0.000 1.018 333 A CB -0.488 18.548 19.000 0.059 0.000 1.159 333 A HN 0.629 nan 8.150 nan 0.000 0.505 334 N N 1.453 120.230 118.700 0.127 0.000 2.527 334 N HA 0.556 5.296 4.740 -0.000 0.000 0.236 334 N C 0.275 175.816 175.510 0.052 0.000 0.999 334 N CA 1.239 54.346 53.050 0.095 0.000 0.935 334 N CB 0.667 39.200 38.487 0.078 0.000 1.132 334 N HN 1.026 nan 8.380 nan 0.000 0.511 335 G N 1.163 109.990 108.800 0.044 0.000 2.343 335 G HA2 0.331 4.291 3.960 -0.000 0.000 0.562 335 G HA3 0.331 4.291 3.960 -0.000 0.000 0.562 335 G C -1.019 173.894 174.900 0.021 0.000 1.269 335 G CA -0.489 44.627 45.100 0.027 0.000 1.011 335 G HN 0.701 nan 8.290 nan 0.000 0.498 336 A N -0.691 122.137 122.820 0.013 0.000 2.425 336 A HA 0.703 5.023 4.320 -0.000 0.000 0.242 336 A C 0.724 178.303 177.584 -0.008 0.000 1.077 336 A CA 0.410 52.450 52.037 0.006 0.000 0.781 336 A CB 0.033 19.037 19.000 0.008 0.000 1.020 336 A HN 1.082 nan 8.150 nan 0.000 0.494 340 G N 1.108 109.887 108.800 -0.035 0.000 3.022 340 G HA2 0.199 4.159 3.960 -0.000 0.000 0.157 340 G HA3 0.199 4.159 3.960 -0.000 0.000 0.157 340 G C 0.311 175.199 174.900 -0.020 0.000 1.691 340 G CA -0.026 45.058 45.100 -0.026 0.000 1.079 340 G HN -0.117 nan 8.290 nan 0.000 0.549 341 E N 1.062 121.254 120.200 -0.013 0.000 2.366 341 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 341 E C 0.097 176.694 176.600 -0.005 0.000 1.051 341 E CA -0.255 56.141 56.400 -0.007 0.000 0.884 341 E CB 1.195 30.893 29.700 -0.003 0.000 1.006 341 E HN 0.530 nan 8.360 nan 0.000 0.417 342 E N 1.362 121.563 120.200 0.001 0.000 2.765 342 E HA -0.080 4.270 4.350 -0.000 0.000 0.256 342 E C -0.683 175.919 176.600 0.004 0.000 0.935 342 E CA 0.576 56.980 56.400 0.005 0.000 0.954 342 E CB 0.268 29.977 29.700 0.015 0.000 0.908 342 E HN 0.471 nan 8.360 nan 0.000 0.500 343 T N 1.216 115.771 114.554 0.002 0.000 2.841 343 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 343 T C -0.064 174.638 174.700 0.002 0.000 1.166 343 T CA -0.586 61.515 62.100 0.002 0.000 1.007 343 T CB 1.672 70.539 68.868 -0.001 0.000 1.253 343 T HN 0.714 nan 8.240 nan 0.000 0.511 344 Q N -0.210 119.592 119.800 0.003 0.000 1.555 344 Q HA -0.173 4.167 4.340 -0.000 0.000 0.344 344 Q C 0.532 176.534 176.000 0.003 0.000 0.887 344 Q CA 1.482 57.286 55.803 0.003 0.000 0.829 344 Q CB -1.798 26.942 28.738 0.002 0.000 3.625 344 Q HN 1.305 nan 8.270 nan 0.000 0.622 345 G N 1.064 109.866 108.800 0.004 0.000 4.956 345 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 345 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 345 G C -0.934 173.969 174.900 0.006 0.000 1.352 345 G CA -0.051 45.051 45.100 0.003 0.000 0.983 345 G HN 0.275 nan 8.290 nan 0.000 0.581 346 N N -0.726 117.978 118.700 0.006 0.000 2.455 346 N HA 0.549 5.289 4.740 -0.000 0.000 0.278 346 N C -0.914 174.601 175.510 0.008 0.000 1.291 346 N CA -0.844 52.210 53.050 0.007 0.000 0.780 346 N CB 2.926 41.414 38.487 0.002 0.000 1.520 346 N HN -0.086 nan 8.380 nan 0.000 0.486 347 V N 0.463 120.381 119.914 0.006 0.000 2.567 347 V HA 0.497 4.617 4.120 -0.000 0.000 0.289 347 V C 0.620 176.710 176.094 -0.008 0.000 1.049 347 V CA -0.439 61.865 62.300 0.007 0.000 0.969 347 V CB 1.237 33.066 31.823 0.010 0.000 0.995 347 V HN 0.797 nan 8.190 nan 0.000 0.471 348 G N 2.520 111.317 108.800 -0.005 0.000 2.415 348 G HA2 0.488 4.448 3.960 -0.000 0.000 0.317 348 G HA3 0.488 4.448 3.960 -0.000 0.000 0.317 348 G C 0.943 175.829 174.900 -0.023 0.000 1.152 348 G CA 0.209 45.300 45.100 -0.016 0.000 0.956 348 G HN 1.026 nan 8.290 nan 0.000 0.458 349 G N 2.953 111.729 108.800 -0.040 0.000 2.853 349 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.234 349 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.234 349 G C 1.290 176.169 174.900 -0.036 0.000 1.198 349 G CA 1.681 46.752 45.100 -0.049 0.000 0.767 349 G HN 0.519 nan 8.290 nan 0.000 0.657 350 D N -0.327 120.053 120.400 -0.032 0.000 2.117 350 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 350 D C 2.783 179.071 176.300 -0.019 0.000 0.987 350 D CA 1.582 55.566 54.000 -0.026 0.000 0.829 350 D CB -0.841 39.945 40.800 -0.022 0.000 0.961 350 D HN 0.342 nan 8.370 nan 0.000 0.460 351 T N 0.181 114.728 114.554 -0.012 0.000 2.652 351 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 351 T C 2.067 176.764 174.700 -0.005 0.000 1.039 351 T CA 1.886 63.986 62.100 -0.001 0.000 1.153 351 T CB -0.614 68.260 68.868 0.011 0.000 0.863 351 T HN 0.137 nan 8.240 nan 0.000 0.428 352 T N 1.712 116.261 114.554 -0.008 0.000 2.708 352 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 352 T C 2.341 177.012 174.700 -0.049 0.000 1.037 352 T CA 1.260 63.349 62.100 -0.018 0.000 1.146 352 T CB -0.570 68.293 68.868 -0.009 0.000 0.865 352 T HN 0.427 nan 8.240 nan 0.000 0.435 353 A N 1.301 124.094 122.820 -0.045 0.000 1.902 353 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 353 A C 2.625 180.169 177.584 -0.066 0.000 1.181 353 A CA 1.924 53.928 52.037 -0.055 0.000 0.623 353 A CB -1.087 17.887 19.000 -0.042 0.000 0.818 353 A HN 0.516 nan 8.150 nan 0.000 0.443 354 A N -0.498 122.292 122.820 -0.051 0.000 1.908 354 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 354 A C 2.126 179.659 177.584 -0.084 0.000 1.181 354 A CA 1.744 53.752 52.037 -0.048 0.000 0.627 354 A CB -0.594 18.393 19.000 -0.021 0.000 0.818 354 A HN 0.688 nan 8.150 nan 0.000 0.445 355 Q N -0.618 119.118 119.800 -0.106 0.000 2.079 355 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 355 Q C 2.049 177.803 176.000 -0.409 0.000 0.974 355 Q CA 1.431 57.091 55.803 -0.238 0.000 0.840 355 Q CB -0.341 28.299 28.738 -0.163 0.000 0.898 355 Q HN 0.733 nan 8.270 nan 0.000 0.430 356 I N 0.810 121.223 120.570 -0.261 0.000 2.208 356 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 356 I C 2.711 178.707 176.117 -0.202 0.000 1.097 356 I CA 1.279 62.436 61.300 -0.238 0.000 1.363 356 I CB -0.294 37.619 38.000 -0.146 0.000 1.051 356 I HN 0.175 nan 8.210 nan 0.000 0.413 357 R N 0.967 121.379 120.500 -0.146 0.000 2.115 357 R HA -0.208 4.132 4.340 -0.000 0.000 0.230 357 R C 1.770 178.009 176.300 -0.102 0.000 1.111 357 R CA 2.041 58.081 56.100 -0.100 0.000 0.976 357 R CB -0.288 29.973 30.300 -0.065 0.000 0.870 357 R HN 0.276 nan 8.270 nan 0.000 0.445 358 D N 0.017 120.336 120.400 -0.136 0.000 2.117 358 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 358 D C 1.777 178.034 176.300 -0.073 0.000 0.987 358 D CA 1.722 55.673 54.000 -0.082 0.000 0.829 358 D CB 0.036 40.800 40.800 -0.059 0.000 0.961 358 D HN 0.421 nan 8.370 nan 0.000 0.460 359 A N 0.238 122.916 122.820 -0.236 0.000 1.929 359 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 359 A C 2.084 179.630 177.584 -0.063 0.000 1.176 359 A CA 1.401 53.367 52.037 -0.118 0.000 0.628 359 A CB -0.550 18.296 19.000 -0.257 0.000 0.816 359 A HN 0.177 nan 8.150 nan 0.000 0.444 360 R N -0.427 120.018 120.500 -0.091 0.000 2.154 360 R HA -0.119 4.221 4.340 -0.000 0.000 0.248 360 R C 1.172 177.456 176.300 -0.026 0.000 1.155 360 R CA 1.955 58.022 56.100 -0.056 0.000 0.979 360 R CB -0.318 29.946 30.300 -0.059 0.000 0.869 360 R HN 0.496 nan 8.270 nan 0.000 0.452 361 L N -0.429 120.785 121.223 -0.015 0.000 2.638 361 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 361 L C 0.194 177.077 176.870 0.022 0.000 1.099 361 L CA -0.406 54.436 54.840 0.002 0.000 0.883 361 L CB 0.265 42.325 42.059 0.002 0.000 1.136 361 L HN 0.038 nan 8.230 nan 0.000 0.492 362 D N 1.476 121.900 120.400 0.039 0.000 2.363 362 D HA 0.050 4.690 4.640 -0.000 0.000 0.263 362 D C -1.535 174.791 176.300 0.044 0.000 1.258 362 D CA -1.590 52.445 54.000 0.060 0.000 0.907 362 D CB 1.589 42.450 40.800 0.101 0.000 1.107 362 D HN -0.087 nan 8.370 nan 0.000 0.495 363 P HA -0.189 nan 4.420 nan 0.000 0.216 363 P C 1.182 178.506 177.300 0.041 0.000 1.157 363 P CA 1.315 64.436 63.100 0.035 0.000 0.880 363 P CB 0.370 32.093 31.700 0.037 0.000 0.791 364 K N -0.559 119.877 120.400 0.060 0.000 2.089 364 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 364 K C 0.474 177.098 176.600 0.040 0.000 1.048 364 K CA 0.657 56.990 56.287 0.077 0.000 0.926 364 K CB -1.371 31.203 32.500 0.124 0.000 0.714 364 K HN 0.008 nan 8.250 nan 0.000 0.448 365 V N 2.115 122.042 119.914 0.022 0.000 2.521 365 V HA -0.017 4.103 4.120 -0.000 0.000 0.286 365 V C 1.073 177.159 176.094 -0.013 0.000 1.034 365 V CA 0.305 62.598 62.300 -0.012 0.000 1.045 365 V CB 1.261 33.096 31.823 0.020 0.000 0.974 365 V HN 0.195 nan 8.190 nan 0.000 0.480 366 K N 3.118 123.500 120.400 -0.030 0.000 2.370 366 K HA 0.499 4.819 4.320 -0.000 0.000 0.194 366 K C 0.306 176.888 176.600 -0.030 0.000 1.070 366 K CA 0.656 56.929 56.287 -0.022 0.000 0.998 366 K CB 1.182 33.674 32.500 -0.013 0.000 0.911 366 K HN 0.731 nan 8.250 nan 0.000 0.533 367 A N 0.603 123.398 122.820 -0.041 0.000 2.609 367 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 367 A C -1.441 176.109 177.584 -0.056 0.000 1.096 367 A CA -0.671 51.338 52.037 -0.046 0.000 0.684 367 A CB 1.132 20.105 19.000 -0.046 0.000 1.282 367 A HN 0.044 nan 8.150 nan 0.000 0.412 368 I N 0.849 121.381 120.570 -0.062 0.000 2.436 368 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 368 I C -0.771 175.296 176.117 -0.083 0.000 1.010 368 I CA -0.916 60.337 61.300 -0.080 0.000 1.098 368 I CB 2.044 39.988 38.000 -0.094 0.000 1.266 368 I HN 0.314 nan 8.210 nan 0.000 0.434 369 V N 6.721 126.571 119.914 -0.107 0.000 2.406 369 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 369 V C -0.171 175.850 176.094 -0.122 0.000 1.043 369 V CA -0.569 61.671 62.300 -0.100 0.000 0.915 369 V CB 1.467 33.221 31.823 -0.115 0.000 0.988 369 V HN 0.399 nan 8.190 nan 0.000 0.466 370 L N 6.387 127.559 121.223 -0.084 0.000 2.257 370 L HA 0.606 4.946 4.340 -0.000 0.000 0.290 370 L C -0.087 176.750 176.870 -0.056 0.000 1.044 370 L CA -0.350 54.435 54.840 -0.093 0.000 0.810 370 L CB 0.955 42.978 42.059 -0.060 0.000 1.193 370 L HN 0.629 nan 8.230 nan 0.000 0.425 371 R N 4.547 124.980 120.500 -0.112 0.000 2.215 371 R HA 0.577 4.917 4.340 -0.000 0.000 0.337 371 R C -1.717 174.631 176.300 0.080 0.000 1.010 371 R CA -0.449 55.637 56.100 -0.023 0.000 0.871 371 R CB 0.525 30.703 30.300 -0.203 0.000 1.134 371 R HN 0.475 nan 8.270 nan 0.000 0.477 372 V N 4.915 124.888 119.914 0.098 0.000 2.435 372 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 372 V C -0.359 175.805 176.094 0.116 0.000 1.030 372 V CA -0.797 61.564 62.300 0.102 0.000 0.881 372 V CB 1.551 33.425 31.823 0.085 0.000 0.983 372 V HN 0.824 nan 8.190 nan 0.000 0.445 373 N N 2.418 121.183 118.700 0.109 0.000 2.732 373 N HA 0.373 5.113 4.740 -0.000 0.000 0.247 373 N C -1.317 174.232 175.510 0.065 0.000 1.305 373 N CA 0.050 53.152 53.050 0.087 0.000 0.762 373 N CB 1.421 39.965 38.487 0.093 0.000 1.361 373 N HN 0.642 nan 8.380 nan 0.000 0.545 374 S N 2.490 118.226 115.700 0.059 0.000 2.566 374 S HA 0.492 4.962 4.470 -0.000 0.000 0.273 374 S C -2.391 172.239 174.600 0.050 0.000 1.157 374 S CA -1.028 57.203 58.200 0.051 0.000 0.938 374 S CB 1.359 64.593 63.200 0.056 0.000 1.087 374 S HN 0.322 nan 8.310 nan 0.000 0.474 375 P HA 0.285 nan 4.420 nan 0.000 0.241 375 P C 0.875 178.215 177.300 0.066 0.000 1.191 375 P CA 1.083 64.206 63.100 0.039 0.000 0.771 375 P CB -0.195 31.521 31.700 0.027 0.000 0.929 376 G N -1.609 107.223 108.800 0.053 0.000 2.337 376 G HA2 0.339 4.299 3.960 -0.000 0.000 0.197 376 G HA3 0.339 4.299 3.960 -0.000 0.000 0.197 376 G C -0.275 174.612 174.900 -0.021 0.000 1.238 376 G CA -0.163 44.954 45.100 0.029 0.000 1.119 376 G HN 0.567 nan 8.290 nan 0.000 0.514 377 G N -1.533 107.223 108.800 -0.073 0.000 2.491 377 G HA2 0.586 4.546 3.960 -0.000 0.000 0.183 377 G HA3 0.586 4.546 3.960 -0.000 0.000 0.183 377 G C 0.257 175.047 174.900 -0.185 0.000 1.221 377 G CA 0.995 46.033 45.100 -0.102 0.000 0.996 377 G HN 2.377 nan 8.290 nan 0.000 0.474 378 S N 0.044 115.631 115.700 -0.188 0.000 2.516 378 S HA 0.334 4.804 4.470 -0.000 0.000 0.282 378 S C 1.687 176.070 174.600 -0.361 0.000 1.286 378 S CA 0.423 58.482 58.200 -0.235 0.000 1.066 378 S CB 1.254 64.348 63.200 -0.177 0.000 0.884 378 S HN 1.325 nan 8.310 nan 0.000 0.491 379 V N 4.762 124.415 119.914 -0.436 0.000 2.324 379 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 379 V C 2.909 178.659 176.094 -0.573 0.000 1.060 379 V CA 2.587 64.484 62.300 -0.672 0.000 1.042 379 V CB -1.573 29.918 31.823 -0.553 0.000 0.650 379 V HN 1.102 nan 8.190 nan 0.000 0.450 380 T N -1.180 113.174 114.554 -0.332 0.000 2.746 380 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 380 T C 1.894 176.469 174.700 -0.208 0.000 1.039 380 T CA 1.471 63.438 62.100 -0.221 0.000 1.142 380 T CB -0.537 68.245 68.868 -0.143 0.000 0.866 380 T HN 0.480 nan 8.240 nan 0.000 0.444 381 A N 1.346 124.036 122.820 -0.216 0.000 2.014 381 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 381 A C 2.650 180.116 177.584 -0.197 0.000 1.163 381 A CA 1.545 53.481 52.037 -0.169 0.000 0.652 381 A CB -0.873 18.044 19.000 -0.140 0.000 0.808 381 A HN 0.525 nan 8.150 nan 0.000 0.449 382 S N -0.324 115.168 115.700 -0.346 0.000 2.345 382 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 382 S C 1.991 176.459 174.600 -0.219 0.000 1.031 382 S CA 1.515 59.464 58.200 -0.418 0.000 0.996 382 S CB -0.293 62.311 63.200 -0.993 0.000 0.882 382 S HN 0.691 nan 8.310 nan 0.000 0.445 383 E N 1.501 121.567 120.200 -0.225 0.000 2.058 383 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 383 E C 1.902 178.528 176.600 0.043 0.000 0.997 383 E CA 1.257 57.720 56.400 0.105 0.000 0.801 383 E CB -0.646 29.098 29.700 0.073 0.000 0.746 383 E HN 0.218 nan 8.360 nan 0.000 0.450 384 V N 0.601 120.495 119.914 -0.033 0.000 2.287 384 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 384 V C 2.406 178.489 176.094 -0.018 0.000 1.053 384 V CA 2.051 64.334 62.300 -0.028 0.000 1.027 384 V CB -0.435 31.359 31.823 -0.049 0.000 0.646 384 V HN 0.334 nan 8.190 nan 0.000 0.447 385 I N -0.802 119.754 120.570 -0.023 0.000 2.252 385 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 385 I C 2.738 178.861 176.117 0.011 0.000 1.102 385 I CA 1.536 62.828 61.300 -0.015 0.000 1.385 385 I CB -0.495 37.494 38.000 -0.019 0.000 1.064 385 I HN 0.201 nan 8.210 nan 0.000 0.414 386 R N 1.233 121.771 120.500 0.062 0.000 2.081 386 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 386 R C 2.346 178.662 176.300 0.027 0.000 1.131 386 R CA 1.690 57.835 56.100 0.075 0.000 0.960 386 R CB -0.229 30.187 30.300 0.193 0.000 0.856 386 R HN 0.371 nan 8.270 nan 0.000 0.436 387 A N 0.971 123.809 122.820 0.030 0.000 1.902 387 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 387 A C 1.986 179.562 177.584 -0.013 0.000 1.181 387 A CA 1.293 53.334 52.037 0.006 0.000 0.623 387 A CB -0.399 18.607 19.000 0.010 0.000 0.818 387 A HN 0.273 nan 8.150 nan 0.000 0.443 388 E N -0.340 119.848 120.200 -0.020 0.000 2.031 388 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 388 E C 1.966 178.541 176.600 -0.042 0.000 0.994 388 E CA 0.963 57.342 56.400 -0.035 0.000 0.800 388 E CB -0.609 29.063 29.700 -0.047 0.000 0.752 388 E HN 0.408 nan 8.360 nan 0.000 0.447 389 L N 0.896 122.095 121.223 -0.040 0.000 1.997 389 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 389 L C 2.286 179.131 176.870 -0.041 0.000 1.074 389 L CA 2.374 57.187 54.840 -0.045 0.000 0.763 389 L CB -1.079 40.957 42.059 -0.038 0.000 0.890 389 L HN 0.136 nan 8.230 nan 0.000 0.434 390 A N -1.259 121.540 122.820 -0.035 0.000 1.986 390 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 390 A C 2.390 179.954 177.584 -0.033 0.000 1.171 390 A CA 2.039 54.055 52.037 -0.036 0.000 0.640 390 A CB -0.996 17.983 19.000 -0.036 0.000 0.811 390 A HN 0.562 nan 8.150 nan 0.000 0.451 391 A N -0.276 122.525 122.820 -0.032 0.000 1.872 391 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 391 A C 2.530 180.095 177.584 -0.032 0.000 1.187 391 A CA 1.795 53.814 52.037 -0.030 0.000 0.614 391 A CB -1.132 17.850 19.000 -0.030 0.000 0.826 391 A HN 1.122 nan 8.150 nan 0.000 0.442 392 A N -0.315 122.481 122.820 -0.040 0.000 1.927 392 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 392 A C 2.294 179.857 177.584 -0.035 0.000 1.185 392 A CA 1.970 53.981 52.037 -0.044 0.000 0.639 392 A CB -0.535 18.430 19.000 -0.059 0.000 0.820 392 A HN 0.529 nan 8.150 nan 0.000 0.451 393 R N -0.896 119.584 120.500 -0.034 0.000 2.055 393 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 393 R C 2.497 178.783 176.300 -0.023 0.000 1.143 393 R CA 1.249 57.333 56.100 -0.027 0.000 0.945 393 R CB -0.477 29.807 30.300 -0.027 0.000 0.841 393 R HN 0.462 nan 8.270 nan 0.000 0.429 394 A N 0.957 123.763 122.820 -0.023 0.000 1.958 394 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 394 A C 2.216 179.789 177.584 -0.018 0.000 1.178 394 A CA 1.941 53.966 52.037 -0.020 0.000 0.642 394 A CB -0.704 18.284 19.000 -0.020 0.000 0.816 394 A HN 0.533 nan 8.150 nan 0.000 0.453 395 A N -2.044 120.764 122.820 -0.020 0.000 2.216 395 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 395 A C 1.968 179.543 177.584 -0.016 0.000 1.160 395 A CA 1.456 53.483 52.037 -0.017 0.000 0.725 395 A CB -0.991 17.997 19.000 -0.020 0.000 0.784 395 A HN 2.033 nan 8.150 nan 0.000 0.472 396 G N -1.247 107.544 108.800 -0.017 0.000 2.159 396 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.227 396 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.227 396 G C 0.028 174.917 174.900 -0.017 0.000 0.986 396 G CA 0.181 45.272 45.100 -0.015 0.000 0.651 396 G HN 0.518 nan 8.290 nan 0.000 0.523 397 K N 1.171 121.558 120.400 -0.022 0.000 2.258 397 K HA 0.424 4.744 4.320 -0.000 0.000 0.284 397 K C -2.711 173.872 176.600 -0.027 0.000 1.051 397 K CA -1.665 54.606 56.287 -0.026 0.000 0.923 397 K CB 1.738 34.219 32.500 -0.032 0.000 1.046 397 K HN 0.080 nan 8.250 nan 0.000 0.474 398 P HA 0.124 nan 4.420 nan 0.000 0.275 398 P C -0.716 176.567 177.300 -0.029 0.000 1.227 398 P CA -0.459 62.626 63.100 -0.025 0.000 0.781 398 P CB 0.766 32.448 31.700 -0.030 0.000 0.906 399 V N 4.346 124.248 119.914 -0.019 0.000 2.407 399 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 399 V C -0.213 175.883 176.094 0.003 0.000 1.018 399 V CA -0.550 61.737 62.300 -0.023 0.000 0.842 399 V CB 1.950 33.754 31.823 -0.031 0.000 0.996 399 V HN 0.219 nan 8.190 nan 0.000 0.426 400 V N 5.985 125.899 119.914 0.001 0.000 2.417 400 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 400 V C 0.040 176.146 176.094 0.019 0.000 1.024 400 V CA -0.743 61.582 62.300 0.041 0.000 0.861 400 V CB 1.837 33.689 31.823 0.049 0.000 0.985 400 V HN 0.541 nan 8.190 nan 0.000 0.436 401 V N 4.023 123.954 119.914 0.028 0.000 2.607 401 V HA 0.577 4.697 4.120 -0.000 0.000 0.289 401 V C 0.475 176.597 176.094 0.047 0.000 1.053 401 V CA 0.424 62.735 62.300 0.018 0.000 0.996 401 V CB 1.778 33.597 31.823 -0.007 0.000 0.995 401 V HN 1.012 nan 8.190 nan 0.000 0.476 408 A N 0.046 122.967 122.820 0.169 0.000 2.355 408 A HA 0.959 5.279 4.320 -0.000 0.000 0.324 408 A C 0.878 178.616 177.584 0.256 0.000 1.117 408 A CA 0.501 52.647 52.037 0.181 0.000 0.785 408 A CB 1.097 20.135 19.000 0.063 0.000 1.254 408 A HN 2.198 nan 8.150 nan 0.000 0.453 409 S N 0.600 116.517 115.700 0.362 0.000 4.116 409 S HA -0.257 4.213 4.470 -0.000 0.000 0.623 409 S C 1.741 176.631 174.600 0.483 0.000 1.933 409 S CA 2.469 60.960 58.200 0.485 0.000 4.224 409 S CB -1.715 61.664 63.200 0.300 0.000 0.208 409 S HN 2.496 nan 8.310 nan 0.000 0.527 410 G N 0.907 109.819 108.800 0.186 0.000 2.469 410 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 410 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 410 G C 1.594 176.581 174.900 0.144 0.000 1.150 410 G CA 1.381 46.477 45.100 -0.006 0.000 0.763 410 G HN 1.530 nan 8.290 nan 0.000 0.561 411 G N -0.936 107.966 108.800 0.170 0.000 2.509 411 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 411 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 411 G C 1.514 176.567 174.900 0.254 0.000 1.124 411 G CA 0.971 46.173 45.100 0.170 0.000 0.776 411 G HN 0.476 nan 8.290 nan 0.000 0.547 412 Y N -0.515 119.940 120.300 0.259 0.000 2.269 412 Y HA 0.063 4.613 4.550 -0.000 0.000 0.294 412 Y C 2.410 178.514 175.900 0.340 0.000 1.120 412 Y CA 0.650 58.917 58.100 0.277 0.000 1.159 412 Y CB -0.283 38.365 38.460 0.312 0.000 1.024 412 Y HN 0.235 nan 8.280 nan 0.000 0.532 413 W N 2.599 124.036 121.300 0.229 0.000 2.304 413 W HA -0.287 4.374 4.660 0.000 0.000 0.315 413 W C 2.050 178.511 176.519 -0.097 0.000 1.233 413 W CA 3.010 60.373 57.345 0.029 0.000 1.261 413 W CB -0.754 28.547 29.460 -0.265 0.000 1.150 413 W HN 0.367 nan 8.180 nan 0.000 0.494 414 I N -0.766 119.983 120.570 0.298 0.000 2.756 414 I HA -0.168 4.002 4.170 -0.000 0.000 0.262 414 I C 1.804 177.927 176.117 0.010 0.000 1.225 414 I CA 1.630 63.017 61.300 0.145 0.000 1.472 414 I CB -0.804 37.243 38.000 0.078 0.000 1.094 414 I HN -0.241 nan 8.210 nan 0.000 0.454 415 S N 0.487 116.136 115.700 -0.085 0.000 2.458 415 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 415 S C 1.822 176.277 174.600 -0.242 0.000 1.019 415 S CA 1.049 59.143 58.200 -0.177 0.000 0.937 415 S CB -0.136 62.919 63.200 -0.242 0.000 0.788 415 S HN 0.499 nan 8.310 nan 0.000 0.511 416 T N 2.992 117.358 114.554 -0.314 0.000 2.668 416 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 416 T C -1.042 173.561 174.700 -0.162 0.000 1.041 416 T CA 1.906 63.846 62.100 -0.267 0.000 1.160 416 T CB -0.984 67.726 68.868 -0.264 0.000 0.857 416 T HN 0.390 nan 8.240 nan 0.000 0.455 417 P HA 0.379 nan 4.420 nan 0.000 0.257 417 P C -0.301 176.964 177.300 -0.058 0.000 1.281 417 P CA 0.105 63.153 63.100 -0.086 0.000 0.826 417 P CB -0.169 31.489 31.700 -0.069 0.000 1.237 418 A N 0.825 123.611 122.820 -0.056 0.000 2.407 418 A HA 0.158 4.478 4.320 -0.000 0.000 0.248 418 A C 1.453 179.049 177.584 0.019 0.000 1.082 418 A CA -0.364 51.662 52.037 -0.019 0.000 0.785 418 A CB -0.119 18.871 19.000 -0.016 0.000 1.020 418 A HN 0.045 nan 8.150 nan 0.000 0.489 419 N N -0.560 118.170 118.700 0.050 0.000 2.348 419 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 419 N C -0.949 174.694 175.510 0.222 0.000 1.019 419 N CA 1.551 54.662 53.050 0.101 0.000 0.880 419 N CB -0.106 38.425 38.487 0.074 0.000 0.965 419 N HN 0.682 nan 8.380 nan 0.000 0.437 420 Y N -0.371 119.922 120.300 -0.013 0.000 2.409 420 Y HA 0.353 4.903 4.550 -0.000 0.000 0.321 420 Y C -1.515 174.382 175.900 -0.006 0.000 1.209 420 Y CA -0.694 57.403 58.100 -0.005 0.000 1.086 420 Y CB 1.023 39.477 38.460 -0.009 0.000 1.320 420 Y HN -0.228 nan 8.280 nan 0.000 0.440 421 I N 6.582 127.010 120.570 -0.236 0.000 2.389 421 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 421 I C -1.019 174.987 176.117 -0.185 0.000 0.999 421 I CA -1.196 60.024 61.300 -0.134 0.000 1.129 421 I CB 1.768 39.720 38.000 -0.081 0.000 1.288 421 I HN 0.378 nan 8.210 nan 0.000 0.444 422 V N 6.228 126.112 119.914 -0.049 0.000 2.495 422 V HA 0.918 5.038 4.120 -0.000 0.000 0.298 422 V C -0.468 175.646 176.094 0.032 0.000 1.031 422 V CA -0.049 62.243 62.300 -0.014 0.000 0.871 422 V CB 1.587 33.445 31.823 0.059 0.000 0.988 422 V HN 0.840 nan 8.190 nan 0.000 0.432 423 A N 4.660 127.502 122.820 0.036 0.000 2.384 423 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 423 A C -0.415 177.207 177.584 0.064 0.000 1.113 423 A CA -0.894 51.180 52.037 0.061 0.000 0.779 423 A CB 1.241 20.283 19.000 0.071 0.000 1.307 423 A HN 1.033 nan 8.150 nan 0.000 0.436 424 N N 0.711 119.455 118.700 0.074 0.000 2.525 424 N HA 0.332 5.072 4.740 -0.000 0.000 0.271 424 N C -1.879 173.687 175.510 0.093 0.000 1.194 424 N CA -1.410 51.691 53.050 0.086 0.000 0.964 424 N CB 1.100 39.642 38.487 0.091 0.000 1.126 424 N HN 0.224 nan 8.380 nan 0.000 0.452 425 P HA -0.103 nan 4.420 nan 0.000 0.217 425 P C 0.215 177.595 177.300 0.135 0.000 1.148 425 P CA 1.291 64.456 63.100 0.109 0.000 0.828 425 P CB 0.266 32.033 31.700 0.112 0.000 0.783 426 S N -2.450 113.336 115.700 0.142 0.000 2.548 426 S HA 0.047 4.517 4.470 -0.000 0.000 0.215 426 S C 0.752 175.423 174.600 0.118 0.000 0.976 426 S CA 0.281 58.578 58.200 0.161 0.000 0.908 426 S CB -0.799 62.510 63.200 0.181 0.000 0.781 426 S HN 0.186 nan 8.310 nan 0.000 0.519 427 T N 2.899 117.510 114.554 0.096 0.000 2.946 427 T HA 0.084 4.434 4.350 -0.000 0.000 0.312 427 T C -0.112 174.617 174.700 0.048 0.000 1.066 427 T CA 0.566 62.707 62.100 0.068 0.000 1.138 427 T CB 0.197 69.112 68.868 0.078 0.000 1.014 427 T HN 0.192 nan 8.240 nan 0.000 0.544 428 L N 2.986 124.201 121.223 -0.014 0.000 2.294 428 L HA 0.496 4.836 4.340 -0.000 0.000 0.283 428 L C 0.572 177.420 176.870 -0.036 0.000 1.015 428 L CA -0.306 54.474 54.840 -0.099 0.000 0.831 428 L CB 1.488 43.372 42.059 -0.292 0.000 1.217 428 L HN 0.750 nan 8.230 nan 0.000 0.420 429 T N 1.308 115.872 114.554 0.017 0.000 2.590 429 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 429 T C 0.420 175.148 174.700 0.047 0.000 0.989 429 T CA 0.533 62.681 62.100 0.079 0.000 1.091 429 T CB 1.337 70.290 68.868 0.143 0.000 1.460 429 T HN 0.854 nan 8.240 nan 0.000 0.499 430 G N 1.070 109.861 108.800 -0.015 0.000 2.556 430 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.283 430 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.283 430 G C 0.554 175.426 174.900 -0.046 0.000 1.177 430 G CA 0.947 46.004 45.100 -0.072 0.000 0.978 430 G HN 2.101 nan 8.290 nan 0.000 0.554 431 S N -1.593 114.053 115.700 -0.090 0.000 3.749 431 S HA -0.210 4.260 4.470 -0.000 0.000 0.348 431 S C 0.508 175.149 174.600 0.068 0.000 1.045 431 S CA 1.080 59.278 58.200 -0.004 0.000 1.051 431 S CB -1.631 61.600 63.200 0.052 0.000 0.898 431 S HN 1.337 nan 8.310 nan 0.000 0.472 432 I N 2.038 122.562 120.570 -0.076 0.000 2.483 432 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 432 I C 1.115 177.221 176.117 -0.019 0.000 1.112 432 I CA 0.980 62.056 61.300 -0.374 0.000 1.350 432 I CB 0.285 37.919 38.000 -0.610 0.000 1.419 432 I HN 0.500 nan 8.210 nan 0.000 0.523 433 G N 6.629 115.585 108.800 0.259 0.000 2.356 433 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 433 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 433 G C -1.788 173.471 174.900 0.598 0.000 1.423 433 G CA -0.528 44.879 45.100 0.512 0.000 0.806 433 G HN 0.386 nan 8.290 nan 0.000 0.527 434 I N 0.076 120.931 120.570 0.475 0.000 2.841 434 I HA 0.738 4.908 4.170 -0.000 0.000 0.298 434 I C -1.457 174.853 176.117 0.321 0.000 1.304 434 I CA -1.123 60.386 61.300 0.349 0.000 1.019 434 I CB 2.265 40.495 38.000 0.384 0.000 1.282 434 I HN 0.831 nan 8.210 nan 0.000 0.432 435 F N 4.364 124.402 119.950 0.146 0.000 2.741 435 F HA 0.925 5.452 4.527 -0.000 0.000 0.313 435 F C -0.896 174.965 175.800 0.102 0.000 1.153 435 F CA -0.603 57.470 58.000 0.122 0.000 0.931 435 F CB 1.599 40.659 39.000 0.101 0.000 1.335 435 F HN 0.464 nan 8.300 nan 0.000 0.460 436 G N 0.625 109.667 108.800 0.403 0.000 2.733 436 G HA2 0.612 4.572 3.960 -0.000 0.000 0.297 436 G HA3 0.612 4.572 3.960 -0.000 0.000 0.297 436 G C -2.615 172.493 174.900 0.346 0.000 1.422 436 G CA -1.005 44.253 45.100 0.263 0.000 0.942 436 G HN 0.845 nan 8.290 nan 0.000 0.510 437 V N 2.488 122.522 119.914 0.199 0.000 2.686 437 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 437 V C -0.945 175.143 176.094 -0.011 0.000 1.065 437 V CA -0.785 61.524 62.300 0.014 0.000 0.894 437 V CB 1.899 33.565 31.823 -0.262 0.000 1.004 437 V HN 0.655 nan 8.190 nan 0.000 0.424 438 I N 3.837 124.420 120.570 0.022 0.000 2.478 438 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 438 I C 0.180 176.322 176.117 0.042 0.000 1.042 438 I CA -0.224 61.112 61.300 0.061 0.000 1.067 438 I CB 2.166 40.269 38.000 0.172 0.000 1.233 438 I HN 0.732 nan 8.210 nan 0.000 0.431 439 T N 1.999 116.543 114.554 -0.017 0.000 2.867 439 T HA 0.825 5.175 4.350 -0.000 0.000 0.282 439 T C 0.132 174.862 174.700 0.050 0.000 1.000 439 T CA -0.634 61.464 62.100 -0.002 0.000 1.042 439 T CB 2.015 70.865 68.868 -0.031 0.000 0.973 439 T HN 0.691 nan 8.240 nan 0.000 0.465 440 T N -1.754 112.839 114.554 0.066 0.000 2.896 440 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 440 T C 0.558 175.279 174.700 0.034 0.000 1.108 440 T CA -0.365 61.770 62.100 0.058 0.000 1.004 440 T CB 1.569 70.490 68.868 0.088 0.000 1.159 440 T HN 1.076 nan 8.240 nan 0.000 0.499 441 V N -1.095 118.832 119.914 0.021 0.000 3.276 441 V HA 0.296 4.416 4.120 -0.000 0.000 0.319 441 V C 2.002 178.095 176.094 -0.001 0.000 1.427 441 V CA 0.483 62.786 62.300 0.005 0.000 1.102 441 V CB -0.211 31.610 31.823 -0.004 0.000 1.020 441 V HN 0.962 nan 8.190 nan 0.000 0.456 442 E N 2.324 122.531 120.200 0.012 0.000 2.187 442 E HA -0.316 4.034 4.350 -0.000 0.000 0.199 442 E C 1.186 177.783 176.600 -0.005 0.000 1.004 442 E CA 2.371 58.777 56.400 0.009 0.000 0.813 442 E CB -0.608 29.111 29.700 0.033 0.000 0.736 442 E HN 0.646 nan 8.360 nan 0.000 0.468 443 N N 0.679 119.380 118.700 0.002 0.000 2.290 443 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 443 N C 1.904 177.401 175.510 -0.021 0.000 1.016 443 N CA 1.359 54.407 53.050 -0.004 0.000 0.871 443 N CB -0.310 38.181 38.487 0.007 0.000 0.987 443 N HN 0.153 nan 8.380 nan 0.000 0.431 444 S N 1.199 116.886 115.700 -0.021 0.000 2.359 444 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 444 S C 2.018 176.587 174.600 -0.052 0.000 1.035 444 S CA 0.904 59.087 58.200 -0.028 0.000 1.018 444 S CB -0.370 62.818 63.200 -0.021 0.000 0.876 444 S HN 0.243 nan 8.310 nan 0.000 0.448 445 L N 1.630 122.811 121.223 -0.070 0.000 2.109 445 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 445 L C 2.557 179.300 176.870 -0.210 0.000 1.086 445 L CA 1.215 55.985 54.840 -0.117 0.000 0.760 445 L CB -0.664 41.330 42.059 -0.109 0.000 0.910 445 L HN 0.347 nan 8.230 nan 0.000 0.437 446 D N 0.439 120.716 120.400 -0.205 0.000 2.182 446 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 446 D C 2.052 178.269 176.300 -0.138 0.000 0.986 446 D CA 1.773 55.614 54.000 -0.265 0.000 0.847 446 D CB 0.262 41.034 40.800 -0.046 0.000 0.942 446 D HN 0.409 nan 8.370 nan 0.000 0.467 447 S N 0.640 116.293 115.700 -0.078 0.000 2.414 447 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 447 S C 2.281 176.858 174.600 -0.038 0.000 1.022 447 S CA 0.631 58.810 58.200 -0.036 0.000 0.958 447 S CB -0.753 62.435 63.200 -0.020 0.000 0.797 447 S HN 0.555 nan 8.310 nan 0.000 0.493 448 I N -1.799 118.735 120.570 -0.061 0.000 3.810 448 I HA 0.538 4.708 4.170 -0.000 0.000 0.322 448 I C 1.218 177.303 176.117 -0.054 0.000 1.288 448 I CA 0.156 61.428 61.300 -0.046 0.000 1.143 448 I CB -0.703 37.273 38.000 -0.040 0.000 1.012 448 I HN 0.361 nan 8.210 nan 0.000 0.423 449 G N 1.453 110.201 108.800 -0.087 0.000 2.149 449 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 449 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 449 G C -0.047 174.777 174.900 -0.127 0.000 1.018 449 G CA 0.141 45.211 45.100 -0.051 0.000 0.728 449 G HN 0.339 nan 8.290 nan 0.000 0.508 450 V N 1.594 121.328 119.914 -0.299 0.000 2.630 450 V HA 0.797 4.917 4.120 -0.000 0.000 0.305 450 V C 0.302 176.042 176.094 -0.591 0.000 1.046 450 V CA -0.805 61.340 62.300 -0.259 0.000 0.934 450 V CB 1.768 33.513 31.823 -0.130 0.000 1.003 450 V HN 0.421 nan 8.190 nan 0.000 0.451 451 H N 1.040 120.112 119.070 0.004 0.000 2.985 451 H HA 0.610 5.166 4.556 -0.000 0.000 0.360 451 H C -0.693 174.637 175.328 0.004 0.000 1.221 451 H CA -0.583 55.467 56.048 0.005 0.000 1.121 451 H CB 2.468 32.233 29.762 0.004 0.000 1.854 451 H HN 0.718 nan 8.280 nan 0.000 0.551 452 T N -1.031 113.602 114.554 0.132 0.000 2.908 452 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 452 T C -0.649 174.089 174.700 0.064 0.000 1.034 452 T CA -0.778 61.365 62.100 0.072 0.000 1.010 452 T CB 2.735 71.628 68.868 0.043 0.000 1.068 452 T HN 0.513 nan 8.240 nan 0.000 0.481 453 D N -0.965 119.459 120.400 0.040 0.000 2.609 453 D HA 0.749 5.389 4.640 -0.000 0.000 0.239 453 D C -0.162 176.148 176.300 0.016 0.000 1.229 453 D CA 0.375 54.391 54.000 0.026 0.000 0.808 453 D CB 1.980 42.791 40.800 0.019 0.000 1.448 453 D HN 1.140 nan 8.370 nan 0.000 0.433 454 G N -0.660 108.146 108.800 0.010 0.000 2.336 454 G HA2 0.504 4.464 3.960 -0.000 0.000 0.286 454 G HA3 0.504 4.464 3.960 -0.000 0.000 0.286 454 G C -1.440 173.462 174.900 0.003 0.000 1.269 454 G CA 0.018 45.122 45.100 0.006 0.000 0.873 454 G HN 1.051 nan 8.290 nan 0.000 0.494 455 V N -1.772 118.142 119.914 0.001 0.000 2.823 455 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 455 V C -0.189 175.904 176.094 -0.002 0.000 1.072 455 V CA 0.048 62.347 62.300 -0.000 0.000 0.937 455 V CB 1.396 33.218 31.823 -0.001 0.000 1.013 455 V HN 2.091 nan 8.190 nan 0.000 0.430 456 S N 0.615 116.313 115.700 -0.003 0.000 2.541 456 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 456 S C 0.398 174.995 174.600 -0.005 0.000 1.133 456 S CA 0.026 58.224 58.200 -0.004 0.000 0.876 456 S CB 1.469 64.666 63.200 -0.005 0.000 1.105 456 S HN 1.514 nan 8.310 nan 0.000 0.470 457 T N -1.740 112.810 114.554 -0.006 0.000 3.088 457 T HA 0.334 4.684 4.350 -0.000 0.000 0.259 457 T C 0.626 175.322 174.700 -0.007 0.000 1.122 457 T CA 0.588 62.684 62.100 -0.006 0.000 1.095 457 T CB -0.258 68.606 68.868 -0.007 0.000 0.930 457 T HN 1.091 nan 8.240 nan 0.000 0.508 458 S N 0.845 116.540 115.700 -0.008 0.000 2.560 458 S HA 0.420 4.890 4.470 -0.000 0.000 0.283 458 S C -2.522 172.071 174.600 -0.011 0.000 1.141 458 S CA -1.057 57.137 58.200 -0.010 0.000 0.902 458 S CB 1.911 65.104 63.200 -0.012 0.000 1.104 458 S HN -0.117 nan 8.310 nan 0.000 0.454 459 P HA -0.093 nan 4.420 nan 0.000 0.216 459 P C 1.562 178.851 177.300 -0.019 0.000 1.150 459 P CA 0.754 63.846 63.100 -0.013 0.000 0.843 459 P CB -0.065 31.628 31.700 -0.011 0.000 0.787 460 L N -0.441 120.769 121.223 -0.022 0.000 2.351 460 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 460 L C 2.332 179.185 176.870 -0.027 0.000 1.127 460 L CA 1.476 56.298 54.840 -0.029 0.000 0.786 460 L CB -2.003 40.038 42.059 -0.030 0.000 0.914 460 L HN -0.003 nan 8.230 nan 0.000 0.443 461 A N -2.075 120.733 122.820 -0.021 0.000 2.275 461 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 461 A C 0.808 178.382 177.584 -0.016 0.000 1.201 461 A CA 0.053 52.079 52.037 -0.018 0.000 0.843 461 A CB -0.167 18.824 19.000 -0.015 0.000 0.873 461 A HN 0.214 nan 8.150 nan 0.000 0.492 462 D N 0.815 121.206 120.400 -0.015 0.000 3.168 462 D HA 0.282 4.922 4.640 -0.000 0.000 0.255 462 D C -0.782 175.509 176.300 -0.014 0.000 1.314 462 D CA 0.349 54.343 54.000 -0.011 0.000 0.900 462 D CB 0.625 41.421 40.800 -0.007 0.000 1.072 462 D HN 0.029 nan 8.370 nan 0.000 0.487 463 V N 0.691 120.595 119.914 -0.017 0.000 2.304 463 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 463 V C 0.098 176.185 176.094 -0.013 0.000 1.018 463 V CA -0.312 61.976 62.300 -0.020 0.000 0.814 463 V CB 1.479 33.283 31.823 -0.032 0.000 1.021 463 V HN 0.081 nan 8.190 nan 0.000 0.440 464 S N 2.767 118.464 115.700 -0.005 0.000 2.550 464 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 464 S C 0.695 175.298 174.600 0.006 0.000 1.145 464 S CA -0.566 57.633 58.200 -0.001 0.000 0.852 464 S CB 1.930 65.130 63.200 -0.000 0.000 1.119 464 S HN 0.627 nan 8.310 nan 0.000 0.465 465 I N 2.827 123.400 120.570 0.005 0.000 2.236 465 I HA -0.197 3.973 4.170 -0.000 0.000 0.249 465 I C 2.200 178.324 176.117 0.011 0.000 1.102 465 I CA 2.421 63.726 61.300 0.009 0.000 1.365 465 I CB 0.046 38.049 38.000 0.004 0.000 1.051 465 I HN 0.884 nan 8.210 nan 0.000 0.420 466 T N -2.084 112.474 114.554 0.008 0.000 3.100 466 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 466 T C 0.927 175.636 174.700 0.014 0.000 1.118 466 T CA -0.151 61.953 62.100 0.007 0.000 1.058 466 T CB -0.151 68.718 68.868 0.003 0.000 0.953 466 T HN 0.214 nan 8.240 nan 0.000 0.515 467 R N 0.791 121.302 120.500 0.018 0.000 2.711 467 R HA 0.718 5.058 4.340 -0.000 0.000 0.284 467 R C -0.158 176.160 176.300 0.030 0.000 0.968 467 R CA -0.801 55.312 56.100 0.023 0.000 0.924 467 R CB 1.547 31.857 30.300 0.016 0.000 1.162 467 R HN 0.298 nan 8.270 nan 0.000 0.465 468 A N 2.496 125.339 122.820 0.038 0.000 2.603 468 A HA -0.064 4.256 4.320 -0.000 0.000 0.235 468 A C -0.053 177.542 177.584 0.018 0.000 1.035 468 A CA -0.030 52.035 52.037 0.047 0.000 0.755 468 A CB -0.054 18.974 19.000 0.046 0.000 0.954 468 A HN 0.590 nan 8.150 nan 0.000 0.511 469 L N 5.511 126.731 121.223 -0.005 0.000 2.361 469 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 469 L C -1.898 174.931 176.870 -0.068 0.000 1.113 469 L CA -1.335 53.453 54.840 -0.088 0.000 0.849 469 L CB 0.424 42.306 42.059 -0.294 0.000 1.155 469 L HN 0.475 nan 8.230 nan 0.000 0.452 470 P HA 0.200 nan 4.420 nan 0.000 0.271 470 P C -2.231 175.052 177.300 -0.028 0.000 1.216 470 P CA -1.408 61.676 63.100 -0.026 0.000 0.771 470 P CB 0.151 31.838 31.700 -0.021 0.000 0.864 471 P HA -0.226 nan 4.420 nan 0.000 0.217 471 P C 1.068 178.367 177.300 -0.003 0.000 1.151 471 P CA 1.638 64.740 63.100 0.005 0.000 0.849 471 P CB 0.159 31.867 31.700 0.013 0.000 0.787 472 E N -0.084 120.109 120.200 -0.013 0.000 2.077 472 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 472 E C 2.269 178.845 176.600 -0.040 0.000 0.989 472 E CA 1.597 57.984 56.400 -0.021 0.000 0.800 472 E CB -1.152 28.536 29.700 -0.021 0.000 0.746 472 E HN 0.224 nan 8.360 nan 0.000 0.452 473 A N 0.478 123.268 122.820 -0.051 0.000 1.968 473 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 473 A C 2.139 179.653 177.584 -0.117 0.000 1.169 473 A CA 1.399 53.386 52.037 -0.084 0.000 0.638 473 A CB -0.419 18.534 19.000 -0.079 0.000 0.812 473 A HN 0.226 nan 8.150 nan 0.000 0.446 474 Q N -0.391 119.375 119.800 -0.056 0.000 2.030 474 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 474 Q C 0.641 176.626 176.000 -0.024 0.000 0.986 474 Q CA 0.748 56.564 55.803 0.021 0.000 0.843 474 Q CB -0.265 28.532 28.738 0.098 0.000 0.904 474 Q HN 0.648 nan 8.270 nan 0.000 0.420 479 L N 0.710 121.917 121.223 -0.026 0.000 2.109 479 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 479 L C 2.044 178.914 176.870 0.002 0.000 1.086 479 L CA 2.199 57.040 54.840 0.000 0.000 0.760 479 L CB -0.526 41.528 42.059 -0.009 0.000 0.910 479 L HN 0.252 nan 8.230 nan 0.000 0.437 480 S N -0.716 114.959 115.700 -0.042 0.000 2.348 480 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 480 S C 1.985 176.599 174.600 0.023 0.000 1.033 480 S CA 1.335 59.518 58.200 -0.029 0.000 1.010 480 S CB -0.220 62.928 63.200 -0.086 0.000 0.891 480 S HN 0.348 nan 8.310 nan 0.000 0.442 481 I N 1.504 122.093 120.570 0.031 0.000 2.286 481 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 481 I C 2.346 178.564 176.117 0.168 0.000 1.115 481 I CA 1.452 62.816 61.300 0.107 0.000 1.392 481 I CB -1.164 36.918 38.000 0.136 0.000 1.065 481 I HN 0.454 nan 8.210 nan 0.000 0.418 482 E N 0.527 120.811 120.200 0.139 0.000 2.072 482 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 482 E C 1.996 178.712 176.600 0.193 0.000 0.985 482 E CA 1.028 57.530 56.400 0.169 0.000 0.801 482 E CB -0.221 29.550 29.700 0.120 0.000 0.750 482 E HN 0.459 nan 8.360 nan 0.000 0.452 483 N N 0.658 119.438 118.700 0.133 0.000 2.166 483 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 483 N C 1.970 177.574 175.510 0.157 0.000 1.019 483 N CA 1.403 54.525 53.050 0.120 0.000 0.856 483 N CB -0.070 38.461 38.487 0.073 0.000 0.993 483 N HN 0.147 nan 8.380 nan 0.000 0.426 484 G N -0.584 108.328 108.800 0.186 0.000 2.408 484 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 484 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 484 G C 1.384 176.505 174.900 0.368 0.000 1.150 484 G CA 0.454 45.704 45.100 0.249 0.000 0.776 484 G HN 0.406 nan 8.290 nan 0.000 0.542 485 Y N 1.328 121.769 120.300 0.235 0.000 2.181 485 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 485 Y C 2.748 178.777 175.900 0.214 0.000 1.146 485 Y CA 2.158 60.415 58.100 0.262 0.000 1.164 485 Y CB -0.099 38.477 38.460 0.193 0.000 0.982 485 Y HN 0.196 nan 8.280 nan 0.000 0.515 486 K N 0.040 120.542 120.400 0.169 0.000 2.097 486 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 486 K C 2.212 178.814 176.600 0.004 0.000 1.050 486 K CA 1.149 57.462 56.287 0.043 0.000 0.938 486 K CB -0.103 32.455 32.500 0.096 0.000 0.718 486 K HN 0.281 nan 8.250 nan 0.000 0.442 487 R N -0.379 120.163 120.500 0.070 0.000 2.096 487 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 487 R C 2.278 178.535 176.300 -0.072 0.000 1.139 487 R CA 1.697 57.815 56.100 0.029 0.000 0.952 487 R CB -0.431 29.951 30.300 0.137 0.000 0.854 487 R HN 0.217 nan 8.270 nan 0.000 0.436 488 F N 1.751 121.565 119.950 -0.227 0.000 2.074 488 F HA -0.040 4.487 4.527 -0.000 0.000 0.293 488 F C 2.154 177.752 175.800 -0.336 0.000 1.116 488 F CA 0.988 58.771 58.000 -0.362 0.000 1.212 488 F CB -0.692 38.296 39.000 -0.020 0.000 0.998 488 F HN -0.087 nan 8.300 nan 0.000 0.471 489 I N -2.449 117.982 120.570 -0.232 0.000 2.614 489 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 489 I C 1.780 177.800 176.117 -0.161 0.000 1.189 489 I CA 1.686 62.806 61.300 -0.300 0.000 1.462 489 I CB -1.083 36.656 38.000 -0.435 0.000 1.092 489 I HN -0.017 nan 8.210 nan 0.000 0.442 490 T N 1.738 116.214 114.554 -0.129 0.000 2.851 490 T HA 0.093 4.443 4.350 -0.000 0.000 0.262 490 T C 1.907 176.536 174.700 -0.119 0.000 1.043 490 T CA 1.301 63.340 62.100 -0.102 0.000 1.140 490 T CB -0.253 68.571 68.868 -0.074 0.000 0.872 490 T HN 0.307 nan 8.240 nan 0.000 0.446 491 L N 0.707 121.830 121.223 -0.166 0.000 2.093 491 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 491 L C 2.563 179.346 176.870 -0.144 0.000 1.085 491 L CA 0.773 55.490 54.840 -0.204 0.000 0.755 491 L CB -0.501 41.327 42.059 -0.384 0.000 0.904 491 L HN 0.134 nan 8.230 nan 0.000 0.435 492 V N -0.300 119.563 119.914 -0.085 0.000 2.307 492 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 492 V C 2.719 178.787 176.094 -0.042 0.000 1.045 492 V CA 1.612 63.906 62.300 -0.011 0.000 1.024 492 V CB -0.860 30.991 31.823 0.046 0.000 0.651 492 V HN 0.470 nan 8.190 nan 0.000 0.449 493 A N 0.553 123.333 122.820 -0.067 0.000 1.869 493 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 493 A C 1.974 179.501 177.584 -0.095 0.000 1.203 493 A CA 2.434 54.432 52.037 -0.066 0.000 0.638 493 A CB -0.901 18.062 19.000 -0.062 0.000 0.831 493 A HN 0.562 nan 8.150 nan 0.000 0.450 494 D N -0.136 120.195 120.400 -0.115 0.000 2.144 494 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 494 D C 2.089 178.260 176.300 -0.215 0.000 0.984 494 D CA 1.508 55.415 54.000 -0.155 0.000 0.834 494 D CB -0.472 40.251 40.800 -0.129 0.000 0.955 494 D HN 0.478 nan 8.370 nan 0.000 0.465 495 A N 0.559 123.280 122.820 -0.165 0.000 1.968 495 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 495 A C 1.891 179.391 177.584 -0.139 0.000 1.169 495 A CA 0.884 52.828 52.037 -0.156 0.000 0.638 495 A CB 0.049 18.977 19.000 -0.120 0.000 0.812 495 A HN -0.037 nan 8.150 nan 0.000 0.446 496 R N -0.879 119.568 120.500 -0.089 0.000 2.362 496 R HA 0.125 4.465 4.340 -0.000 0.000 0.227 496 R C -0.574 175.795 176.300 0.115 0.000 0.905 496 R CA -0.045 56.073 56.100 0.030 0.000 1.067 496 R CB -0.509 29.818 30.300 0.046 0.000 1.078 496 R HN 0.689 nan 8.270 nan 0.000 0.516 497 H N -0.744 118.317 119.070 -0.016 0.000 2.819 497 H HA -0.147 4.409 4.556 -0.000 0.000 0.323 497 H C -0.137 175.180 175.328 -0.018 0.000 1.243 497 H CA 1.006 57.044 56.048 -0.016 0.000 1.163 497 H CB -1.450 28.305 29.762 -0.011 0.000 1.493 497 H HN 0.200 nan 8.280 nan 0.000 0.434 498 S N -0.525 115.191 115.700 0.028 0.000 2.903 498 S HA 0.719 5.189 4.470 -0.000 0.000 0.314 498 S C -0.194 174.402 174.600 -0.006 0.000 1.177 498 S CA 0.144 58.354 58.200 0.017 0.000 0.859 498 S CB 2.356 65.560 63.200 0.006 0.000 1.265 498 S HN 0.492 nan 8.310 nan 0.000 0.584 499 T N -0.083 114.466 114.554 -0.008 0.000 2.908 499 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 499 T C -2.459 172.230 174.700 -0.018 0.000 1.034 499 T CA -1.782 60.311 62.100 -0.012 0.000 1.010 499 T CB 1.220 70.087 68.868 -0.002 0.000 1.068 499 T HN 0.270 nan 8.240 nan 0.000 0.481 500 P HA -0.196 nan 4.420 nan 0.000 0.217 500 P C 1.390 178.689 177.300 -0.002 0.000 1.151 500 P CA 1.266 64.349 63.100 -0.028 0.000 0.849 500 P CB 0.121 31.809 31.700 -0.020 0.000 0.787 501 E N -0.946 119.262 120.200 0.014 0.000 2.216 501 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 501 E C 1.859 178.476 176.600 0.028 0.000 0.988 501 E CA 0.829 57.248 56.400 0.032 0.000 0.834 501 E CB -0.997 28.725 29.700 0.035 0.000 0.772 501 E HN 0.295 nan 8.360 nan 0.000 0.479 502 Q N 0.603 120.409 119.800 0.012 0.000 1.990 502 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 502 Q C 2.325 178.326 176.000 0.002 0.000 0.980 502 Q CA 0.729 56.535 55.803 0.005 0.000 0.832 502 Q CB -0.292 28.443 28.738 -0.005 0.000 0.897 502 Q HN 0.271 nan 8.270 nan 0.000 0.427 503 I N 1.543 122.106 120.570 -0.012 0.000 2.151 503 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 503 I C 2.100 178.223 176.117 0.010 0.000 1.080 503 I CA 1.537 62.821 61.300 -0.027 0.000 1.339 503 I CB -1.386 36.575 38.000 -0.066 0.000 1.039 503 I HN 0.264 nan 8.210 nan 0.000 0.409 504 D N 1.130 121.552 120.400 0.038 0.000 2.133 504 D HA -0.249 4.391 4.640 -0.000 0.000 0.192 504 D C 2.129 178.519 176.300 0.151 0.000 1.001 504 D CA 1.658 55.739 54.000 0.135 0.000 0.844 504 D CB -0.013 40.882 40.800 0.159 0.000 0.944 504 D HN 0.245 nan 8.370 nan 0.000 0.447 505 K N -0.571 119.891 120.400 0.103 0.000 2.286 505 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 505 K C 1.627 178.300 176.600 0.122 0.000 1.045 505 K CA 1.311 57.658 56.287 0.099 0.000 0.935 505 K CB -0.191 32.339 32.500 0.051 0.000 0.737 505 K HN 0.546 nan 8.250 nan 0.000 0.460 506 I N -4.990 115.651 120.570 0.119 0.000 4.050 506 I HA 0.312 4.482 4.170 -0.000 0.000 0.327 506 I C 0.727 177.044 176.117 0.333 0.000 1.473 506 I CA -0.456 60.961 61.300 0.194 0.000 1.124 506 I CB 0.724 38.700 38.000 -0.040 0.000 1.129 506 I HN -0.166 nan 8.210 nan 0.000 0.428 507 A N 0.763 123.723 122.820 0.233 0.000 3.388 507 A HA 0.402 4.722 4.320 -0.000 0.000 0.200 507 A C 0.876 178.630 177.584 0.284 0.000 1.866 507 A CA 0.219 52.378 52.037 0.204 0.000 1.898 507 A CB -0.012 19.063 19.000 0.124 0.000 1.383 507 A HN 0.305 nan 8.150 nan 0.000 0.410 508 Q N -1.638 118.370 119.800 0.347 0.000 2.461 508 Q HA -0.242 4.098 4.340 -0.000 0.000 0.264 508 Q C 0.901 177.077 176.000 0.292 0.000 1.085 508 Q CA 1.931 57.906 55.803 0.286 0.000 1.006 508 Q CB -2.219 26.727 28.738 0.346 0.000 1.437 508 Q HN 2.239 nan 8.270 nan 0.000 0.514 509 G N -0.609 108.336 108.800 0.241 0.000 2.179 509 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 509 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 509 G C -0.028 174.921 174.900 0.082 0.000 0.977 509 G CA 0.382 45.592 45.100 0.182 0.000 0.641 509 G HN 0.596 nan 8.290 nan 0.000 0.533 510 H N 0.635 119.645 119.070 -0.100 0.000 3.004 510 H HA 0.377 4.933 4.556 0.000 0.000 0.316 510 H C 0.601 175.458 175.328 -0.785 0.000 1.014 510 H CA 0.995 56.713 56.048 -0.551 0.000 1.454 510 H CB 1.139 30.313 29.762 -0.981 0.000 1.472 510 H HN 0.388 nan 8.280 nan 0.000 0.571 511 V N 6.940 126.542 119.914 -0.519 0.000 2.686 511 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 511 V C -1.085 174.769 176.094 -0.399 0.000 1.057 511 V CA -0.387 61.672 62.300 -0.403 0.000 1.012 511 V CB 0.639 32.261 31.823 -0.334 0.000 1.006 511 V HN 0.736 nan 8.190 nan 0.000 0.477 512 W N 3.541 124.867 121.300 0.045 0.000 2.883 512 W HA 0.578 5.238 4.660 0.000 0.000 0.335 512 W C 0.362 176.893 176.519 0.021 0.000 1.083 512 W CA -0.681 56.694 57.345 0.049 0.000 1.233 512 W CB 1.853 31.293 29.460 -0.033 0.000 1.412 512 W HN 0.847 nan 8.180 nan 0.000 0.490 513 T N -1.195 113.573 114.554 0.358 0.000 2.795 513 T HA 0.167 4.517 4.350 -0.000 0.000 0.314 513 T C 1.321 176.134 174.700 0.188 0.000 1.069 513 T CA 0.229 62.473 62.100 0.240 0.000 1.071 513 T CB 0.996 70.020 68.868 0.260 0.000 0.988 513 T HN 0.700 nan 8.240 nan 0.000 0.543 514 G N -0.076 108.805 108.800 0.135 0.000 2.469 514 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 514 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 514 G C 1.398 176.341 174.900 0.072 0.000 1.136 514 G CA 1.127 46.286 45.100 0.098 0.000 0.759 514 G HN 0.852 nan 8.290 nan 0.000 0.562 515 Q N 0.174 120.027 119.800 0.089 0.000 2.030 515 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 515 Q C 2.118 178.121 176.000 0.005 0.000 0.986 515 Q CA 2.008 57.846 55.803 0.058 0.000 0.843 515 Q CB -0.074 28.713 28.738 0.083 0.000 0.904 515 Q HN 0.412 nan 8.270 nan 0.000 0.420 516 D N -0.122 120.289 120.400 0.019 0.000 2.144 516 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 516 D C 1.695 177.812 176.300 -0.304 0.000 0.978 516 D CA 1.254 55.167 54.000 -0.145 0.000 0.833 516 D CB -0.413 40.345 40.800 -0.070 0.000 0.961 516 D HN 0.413 nan 8.370 nan 0.000 0.470 517 A N 0.791 123.515 122.820 -0.160 0.000 2.032 517 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 517 A C 2.077 179.573 177.584 -0.145 0.000 1.165 517 A CA 1.562 53.495 52.037 -0.173 0.000 0.645 517 A CB -0.276 18.718 19.000 -0.011 0.000 0.807 517 A HN -0.015 nan 8.150 nan 0.000 0.453 518 K N 0.028 120.365 120.400 -0.105 0.000 2.021 518 K HA 0.194 4.514 4.320 -0.000 0.000 0.205 518 K C 2.072 178.605 176.600 -0.112 0.000 1.047 518 K CA 1.426 57.662 56.287 -0.084 0.000 0.943 518 K CB -0.888 31.587 32.500 -0.043 0.000 0.725 518 K HN 0.290 nan 8.250 nan 0.000 0.439 519 A N 1.611 124.349 122.820 -0.136 0.000 2.015 519 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 519 A C 1.517 178.989 177.584 -0.188 0.000 1.163 519 A CA 1.782 53.733 52.037 -0.143 0.000 0.646 519 A CB -0.749 18.166 19.000 -0.141 0.000 0.806 519 A HN 0.696 nan 8.150 nan 0.000 0.448 520 N N -2.848 115.688 118.700 -0.273 0.000 2.236 520 N HA 0.317 5.057 4.740 -0.000 0.000 0.196 520 N C 0.973 176.356 175.510 -0.212 0.000 1.114 520 N CA 0.798 53.670 53.050 -0.297 0.000 0.859 520 N CB 0.538 38.724 38.487 -0.502 0.000 0.982 520 N HN 0.485 nan 8.380 nan 0.000 0.493 521 G N 1.364 110.067 108.800 -0.161 0.000 2.232 521 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 521 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 521 G C 0.732 175.600 174.900 -0.053 0.000 0.996 521 G CA 0.168 45.214 45.100 -0.091 0.000 0.626 521 G HN 0.222 nan 8.290 nan 0.000 0.509 522 L N 0.011 121.186 121.223 -0.079 0.000 2.265 522 L HA 0.226 4.566 4.340 -0.000 0.000 0.215 522 L C 1.030 177.981 176.870 0.136 0.000 1.117 522 L CA 0.896 55.757 54.840 0.035 0.000 0.782 522 L CB -0.194 41.778 42.059 -0.144 0.000 0.914 522 L HN 0.216 nan 8.230 nan 0.000 0.441 523 V N -1.064 118.860 119.914 0.018 0.000 2.962 523 V HA 0.161 4.281 4.120 -0.000 0.000 0.313 523 V C 0.147 176.173 176.094 -0.113 0.000 1.099 523 V CA -0.656 61.635 62.300 -0.014 0.000 0.971 523 V CB 2.551 34.381 31.823 0.011 0.000 1.028 523 V HN 0.002 nan 8.190 nan 0.000 0.430 524 D N 1.079 121.331 120.400 -0.248 0.000 2.197 524 D HA 0.062 4.702 4.640 -0.000 0.000 0.212 524 D C 0.715 176.869 176.300 -0.243 0.000 0.963 524 D CA 1.210 54.991 54.000 -0.365 0.000 0.864 524 D CB 0.858 41.088 40.800 -0.950 0.000 1.009 524 D HN 0.596 nan 8.370 nan 0.000 0.479 525 S N -0.414 115.157 115.700 -0.216 0.000 2.579 525 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 525 S C -1.169 173.424 174.600 -0.013 0.000 1.141 525 S CA -0.910 57.258 58.200 -0.054 0.000 0.843 525 S CB 1.371 64.604 63.200 0.056 0.000 1.122 525 S HN 0.002 nan 8.310 nan 0.000 0.468 526 L N 2.571 123.807 121.223 0.023 0.000 2.292 526 L HA 0.766 5.106 4.340 -0.000 0.000 0.284 526 L C 0.999 177.905 176.870 0.060 0.000 1.065 526 L CA 0.173 55.038 54.840 0.042 0.000 0.806 526 L CB 0.950 43.037 42.059 0.046 0.000 1.175 526 L HN 1.130 nan 8.230 nan 0.000 0.431 527 G N 2.239 111.079 108.800 0.065 0.000 2.474 527 G HA2 0.438 4.398 3.960 -0.000 0.000 0.234 527 G HA3 0.438 4.398 3.960 -0.000 0.000 0.234 527 G C -2.164 172.773 174.900 0.062 0.000 1.204 527 G CA -0.009 45.134 45.100 0.073 0.000 0.939 527 G HN 0.631 nan 8.290 nan 0.000 0.491 528 D N -2.595 117.832 120.400 0.044 0.000 2.768 528 D HA 0.457 5.097 4.640 -0.000 0.000 0.327 528 D C 0.614 176.907 176.300 -0.012 0.000 1.302 528 D CA -0.712 53.273 54.000 -0.025 0.000 0.897 528 D CB 0.304 41.051 40.800 -0.088 0.000 1.420 528 D HN 0.394 nan 8.370 nan 0.000 0.494 529 F N 0.854 120.626 119.950 -0.297 0.000 2.184 529 F HA -0.182 4.345 4.527 0.000 0.000 0.301 529 F C 1.409 177.212 175.800 0.006 0.000 1.076 529 F CA 1.975 59.901 58.000 -0.124 0.000 1.295 529 F CB -0.259 38.711 39.000 -0.051 0.000 1.026 529 F HN 0.290 nan 8.300 nan 0.000 0.494 530 D N 0.086 120.505 120.400 0.032 0.000 2.117 530 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 530 D C 1.898 178.161 176.300 -0.061 0.000 0.987 530 D CA 1.573 55.592 54.000 0.030 0.000 0.829 530 D CB -0.418 40.500 40.800 0.197 0.000 0.961 530 D HN 0.395 nan 8.370 nan 0.000 0.460 531 D N 0.678 121.070 120.400 -0.014 0.000 2.144 531 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 531 D C 2.014 178.303 176.300 -0.017 0.000 0.978 531 D CA 0.810 54.815 54.000 0.009 0.000 0.833 531 D CB -0.009 40.827 40.800 0.061 0.000 0.961 531 D HN 0.104 nan 8.370 nan 0.000 0.470 532 A N 1.035 123.819 122.820 -0.061 0.000 1.858 532 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 532 A C 2.569 180.053 177.584 -0.167 0.000 1.190 532 A CA 1.133 53.128 52.037 -0.070 0.000 0.617 532 A CB -0.820 18.138 19.000 -0.070 0.000 0.827 532 A HN 0.122 nan 8.150 nan 0.000 0.443 533 V N -0.142 119.568 119.914 -0.340 0.000 2.407 533 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 533 V C 3.019 179.036 176.094 -0.127 0.000 1.055 533 V CA 1.891 64.017 62.300 -0.290 0.000 1.049 533 V CB -1.130 30.464 31.823 -0.382 0.000 0.662 533 V HN 0.623 nan 8.190 nan 0.000 0.455 534 A N -0.023 122.735 122.820 -0.102 0.000 1.898 534 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 534 A C 2.237 179.776 177.584 -0.075 0.000 1.181 534 A CA 2.119 54.120 52.037 -0.060 0.000 0.620 534 A CB -0.425 18.554 19.000 -0.036 0.000 0.819 534 A HN 0.479 nan 8.150 nan 0.000 0.442 535 K N 0.068 120.411 120.400 -0.094 0.000 2.097 535 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 535 K C 1.964 178.488 176.600 -0.127 0.000 1.050 535 K CA 1.384 57.581 56.287 -0.149 0.000 0.938 535 K CB -0.418 31.959 32.500 -0.205 0.000 0.718 535 K HN 0.318 nan 8.250 nan 0.000 0.442 536 A N 0.529 123.293 122.820 -0.093 0.000 1.902 536 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 536 A C 2.347 179.892 177.584 -0.065 0.000 1.181 536 A CA 1.908 53.900 52.037 -0.075 0.000 0.623 536 A CB -0.974 17.979 19.000 -0.078 0.000 0.818 536 A HN 0.418 nan 8.150 nan 0.000 0.443 537 A N -0.634 122.151 122.820 -0.059 0.000 1.929 537 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 537 A C 1.979 179.534 177.584 -0.048 0.000 1.176 537 A CA 1.597 53.608 52.037 -0.044 0.000 0.628 537 A CB -0.493 18.488 19.000 -0.032 0.000 0.816 537 A HN 0.646 nan 8.150 nan 0.000 0.444 538 E N -0.144 120.017 120.200 -0.065 0.000 2.058 538 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 538 E C 0.207 176.763 176.600 -0.073 0.000 0.997 538 E CA 0.814 57.170 56.400 -0.073 0.000 0.801 538 E CB -0.208 29.430 29.700 -0.102 0.000 0.746 538 E HN 0.570 nan 8.360 nan 0.000 0.450 539 L N 0.405 121.578 121.223 -0.083 0.000 2.650 539 L HA 0.174 4.514 4.340 -0.000 0.000 0.239 539 L C 0.266 177.109 176.870 -0.046 0.000 1.412 539 L CA 0.202 55.001 54.840 -0.067 0.000 1.219 539 L CB 0.050 42.065 42.059 -0.074 0.000 1.534 539 L HN 0.233 nan 8.230 nan 0.000 0.430 540 A N -0.154 122.644 122.820 -0.038 0.000 3.263 540 A HA 0.437 4.757 4.320 -0.000 0.000 0.078 540 A C -1.033 176.539 177.584 -0.020 0.000 1.377 540 A CA -0.525 51.497 52.037 -0.025 0.000 1.775 540 A CB 0.589 19.574 19.000 -0.024 0.000 1.690 540 A HN 0.181 nan 8.150 nan 0.000 0.739 541 K N -1.006 119.385 120.400 -0.015 0.000 2.551 541 K HA 0.524 4.844 4.320 -0.000 0.000 0.269 541 K C 0.661 177.260 176.600 -0.002 0.000 0.949 541 K CA -0.284 55.998 56.287 -0.008 0.000 0.849 541 K CB 2.794 35.293 32.500 -0.001 0.000 1.411 541 K HN 1.813 nan 8.250 nan 0.000 0.432 542 V N -1.905 118.008 119.914 -0.001 0.000 0.662 542 V HA -0.399 3.721 4.120 -0.000 0.000 0.092 542 V C -0.228 175.874 176.094 0.013 0.000 1.183 542 V CA 1.798 64.102 62.300 0.006 0.000 3.189 542 V CB -1.651 30.177 31.823 0.009 0.000 0.403 542 V HN 0.968 nan 8.190 nan 0.000 0.389 543 K N 3.594 124.010 120.400 0.027 0.000 2.578 543 K HA 0.620 4.940 4.320 -0.000 0.000 0.250 543 K C -0.431 176.215 176.600 0.076 0.000 0.955 543 K CA -0.312 55.999 56.287 0.041 0.000 0.825 543 K CB 2.411 34.934 32.500 0.039 0.000 1.151 543 K HN 1.017 nan 8.250 nan 0.000 0.432 544 Q N 3.127 122.968 119.800 0.069 0.000 2.633 544 Q HA 0.588 4.928 4.340 -0.000 0.000 0.208 544 Q C -0.487 175.644 176.000 0.217 0.000 1.010 544 Q CA -0.650 55.205 55.803 0.087 0.000 0.982 544 Q CB 1.570 30.291 28.738 -0.028 0.000 1.334 544 Q HN 0.808 nan 8.270 nan 0.000 0.508 545 W N -1.414 119.822 121.300 -0.107 0.000 2.989 545 W HA 0.484 5.144 4.660 -0.000 0.000 0.344 545 W C -1.853 174.580 176.519 -0.142 0.000 1.233 545 W CA -0.716 56.524 57.345 -0.175 0.000 1.187 545 W CB 0.014 29.428 29.460 -0.077 0.000 1.443 545 W HN 0.760 nan 8.180 nan 0.000 0.573 546 H N 1.373 120.419 119.070 -0.040 0.000 2.489 546 H HA 0.519 5.075 4.556 -0.000 0.000 0.322 546 H C -0.243 174.786 175.328 -0.500 0.000 1.091 546 H CA -0.761 55.120 56.048 -0.279 0.000 1.291 546 H CB 2.371 32.121 29.762 -0.021 0.000 1.436 546 H HN 0.059 nan 8.280 nan 0.000 0.480 547 L N 4.093 125.007 121.223 -0.514 0.000 2.259 547 L HA 0.159 4.499 4.340 -0.000 0.000 0.288 547 L C -0.195 176.525 176.870 -0.249 0.000 1.051 547 L CA -0.547 54.032 54.840 -0.435 0.000 0.824 547 L CB 0.423 42.149 42.059 -0.554 0.000 1.206 547 L HN 0.608 nan 8.230 nan 0.000 0.429 548 E N 4.414 124.535 120.200 -0.132 0.000 2.152 548 E HA 0.047 4.397 4.350 -0.000 0.000 0.285 548 E C -0.787 175.758 176.600 -0.092 0.000 1.043 548 E CA -0.331 56.051 56.400 -0.030 0.000 0.839 548 E CB 0.809 30.573 29.700 0.106 0.000 1.069 548 E HN 0.384 nan 8.360 nan 0.000 0.399 549 Y N 0.525 120.839 120.300 0.024 0.000 3.040 549 Y HA 0.016 4.566 4.550 -0.000 0.000 0.392 549 Y C 1.240 177.231 175.900 0.152 0.000 1.105 549 Y CA -0.077 58.057 58.100 0.056 0.000 1.950 549 Y CB -0.912 37.549 38.460 0.002 0.000 2.014 549 Y HN 0.566 nan 8.280 nan 0.000 0.433 550 Y N 0.013 120.461 120.300 0.246 0.000 3.028 550 Y HA 0.531 5.081 4.550 -0.000 0.000 0.381 550 Y C 1.065 177.030 175.900 0.108 0.000 1.139 550 Y CA -1.116 57.088 58.100 0.173 0.000 2.013 550 Y CB -1.821 36.700 38.460 0.101 0.000 2.146 550 Y HN 0.347 nan 8.280 nan 0.000 0.412 551 V N 0.000 120.000 119.914 0.143 0.000 2.409 551 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 551 V CA 0.000 62.369 62.300 0.115 0.000 1.235 551 V CB 0.000 31.916 31.823 0.154 0.000 1.184 551 V HN 0.000 nan 8.190 nan 0.000 0.556